REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2wl9_1_C DATA FIRST_RESID 1 DATA SEQUENCE MAKVTELGYL GLSVSNLDAW RDYAAGIMGM QVVDDGEDDR IYLRMDRWHH DATA SEQUENCE RIVLHADGSD DLAYIGWRVA GPVELDELAE QLKNAGIPFE VASDADAAER DATA SEQUENCE RVLGLVKLHD PGGNPTEIFY GPQVDTSSPF HPGRPMFGKF VTEGQGLGHI DATA SEQUENCE IIREDDVEEA TRFYRLLGLE GAVEYKFALP NGAVGTPVFM HCNDRHHSLA DATA SEQUENCE FGVGPMDKRI NHLMIEYTHL DDLGYAHDLV RQQKIDVTLQ IGKHSNDEAL DATA SEQUENCE TFYCANPSGW LWEPGWGSRP APAQQEHYLR DIFGHDNEVE GYGLDIPLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.265 176.300 -0.059 0.000 1.140 1 M CA 0.000 55.270 55.300 -0.051 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.043 0.000 1.302 2 A N 2.522 125.302 122.820 -0.066 0.000 2.498 2 A HA 0.517 4.836 4.320 -0.002 0.000 0.239 2 A C -0.500 177.032 177.584 -0.086 0.000 1.068 2 A CA 0.444 52.438 52.037 -0.072 0.000 0.766 2 A CB -0.040 18.913 19.000 -0.078 0.000 1.003 2 A HN 0.467 nan 8.150 nan 0.000 0.497 3 K N 1.241 121.593 120.400 -0.080 0.000 2.435 3 K HA 0.517 4.836 4.320 -0.002 0.000 0.251 3 K C -1.022 175.528 176.600 -0.082 0.000 0.954 3 K CA -0.947 55.285 56.287 -0.093 0.000 0.820 3 K CB 2.213 34.666 32.500 -0.077 0.000 1.292 3 K HN 0.408 nan 8.250 nan 0.000 0.436 4 V N 1.973 121.826 119.914 -0.103 0.000 2.673 4 V HA -0.076 4.043 4.120 -0.002 0.000 0.303 4 V C 1.391 177.483 176.094 -0.003 0.000 1.046 4 V CA 0.894 63.163 62.300 -0.052 0.000 1.126 4 V CB 0.912 32.684 31.823 -0.085 0.000 0.934 4 V HN 1.106 nan 8.190 nan 0.000 0.487 5 T N 0.275 114.850 114.554 0.035 0.000 2.990 5 T HA 0.281 4.630 4.350 -0.002 0.000 0.250 5 T C 0.217 174.978 174.700 0.101 0.000 1.041 5 T CA 0.345 62.474 62.100 0.050 0.000 1.010 5 T CB 0.088 68.974 68.868 0.029 0.000 1.003 5 T HN 0.879 nan 8.240 nan 0.000 0.499 6 E N 0.125 120.423 120.200 0.163 0.000 2.392 6 E HA 0.424 4.772 4.350 -0.002 0.000 0.281 6 E C -1.779 174.974 176.600 0.255 0.000 1.088 6 E CA -1.175 55.338 56.400 0.187 0.000 0.850 6 E CB 0.449 30.206 29.700 0.094 0.000 1.267 6 E HN 0.034 nan 8.360 nan 0.000 0.438 7 L N 2.646 123.938 121.223 0.115 0.000 2.433 7 L HA 0.403 4.742 4.340 -0.002 0.000 0.284 7 L C 0.912 177.683 176.870 -0.166 0.000 1.120 7 L CA 0.882 55.566 54.840 -0.259 0.000 0.879 7 L CB 0.506 42.321 42.059 -0.407 0.000 1.232 7 L HN 0.844 nan 8.230 nan 0.000 0.454 8 G N 4.984 113.772 108.800 -0.020 0.000 2.395 8 G HA2 -0.032 3.927 3.960 -0.002 0.000 0.214 8 G HA3 -0.032 3.927 3.960 -0.002 0.000 0.214 8 G C -0.031 174.953 174.900 0.140 0.000 1.177 8 G CA 0.972 46.229 45.100 0.262 0.000 0.794 8 G HN 0.661 nan 8.290 nan 0.000 0.532 9 Y N -2.555 117.795 120.300 0.084 0.000 2.670 9 Y HA 0.755 5.304 4.550 -0.001 0.000 0.334 9 Y C -1.418 174.468 175.900 -0.024 0.000 1.185 9 Y CA -1.782 56.332 58.100 0.024 0.000 1.053 9 Y CB 1.200 39.714 38.460 0.092 0.000 1.298 9 Y HN -0.070 nan 8.280 nan 0.000 0.459 10 L N 1.872 123.261 121.223 0.278 0.000 2.408 10 L HA 0.773 5.112 4.340 -0.002 0.000 0.268 10 L C -0.081 176.789 176.870 0.000 0.000 0.986 10 L CA -1.113 53.792 54.840 0.108 0.000 0.820 10 L CB 2.460 44.518 42.059 -0.001 0.000 1.303 10 L HN 1.025 nan 8.230 nan 0.000 0.411 11 G N 2.846 111.374 108.800 -0.454 0.000 2.343 11 G HA2 0.652 4.611 3.960 -0.002 0.000 0.319 11 G HA3 0.652 4.611 3.960 -0.002 0.000 0.319 11 G C -1.224 173.379 174.900 -0.495 0.000 1.126 11 G CA -0.279 44.274 45.100 -0.913 0.000 0.889 11 G HN 0.192 nan 8.290 nan 0.000 0.457 12 L N 0.957 122.050 121.223 -0.217 0.000 2.362 12 L HA 0.532 4.871 4.340 -0.002 0.000 0.271 12 L C 0.289 177.125 176.870 -0.056 0.000 1.002 12 L CA -0.708 54.064 54.840 -0.115 0.000 0.818 12 L CB 2.228 44.221 42.059 -0.109 0.000 1.298 12 L HN 0.417 nan 8.230 nan 0.000 0.420 13 S N 1.882 117.567 115.700 -0.026 0.000 2.438 13 S HA 0.738 5.207 4.470 -0.002 0.000 0.293 13 S C -0.351 174.267 174.600 0.029 0.000 1.141 13 S CA -0.586 57.620 58.200 0.010 0.000 1.080 13 S CB 1.069 64.275 63.200 0.009 0.000 0.978 13 S HN 0.452 nan 8.310 nan 0.000 0.479 14 V N 1.164 121.078 119.914 0.000 0.000 3.001 14 V HA 0.677 4.796 4.120 -0.002 0.000 0.314 14 V C 0.317 176.463 176.094 0.086 0.000 1.099 14 V CA -0.692 61.636 62.300 0.047 0.000 0.989 14 V CB 1.894 33.628 31.823 -0.148 0.000 1.040 14 V HN 0.635 nan 8.190 nan 0.000 0.434 15 S N 1.197 116.980 115.700 0.139 0.000 2.483 15 S HA 0.212 4.680 4.470 -0.002 0.000 0.221 15 S C 0.692 175.350 174.600 0.096 0.000 1.030 15 S CA 0.498 58.756 58.200 0.098 0.000 0.925 15 S CB -0.182 63.070 63.200 0.086 0.000 0.795 15 S HN 0.882 nan 8.310 nan 0.000 0.511 16 N N 1.318 120.109 118.700 0.153 0.000 2.617 16 N HA 0.276 5.015 4.740 -0.002 0.000 0.263 16 N C 0.123 175.758 175.510 0.207 0.000 1.074 16 N CA -0.253 52.877 53.050 0.133 0.000 0.841 16 N CB 0.877 39.409 38.487 0.075 0.000 1.221 16 N HN -0.062 nan 8.380 nan 0.000 0.529 17 L N 2.362 123.666 121.223 0.134 0.000 2.046 17 L HA -0.029 4.309 4.340 -0.002 0.000 0.208 17 L C 1.340 178.291 176.870 0.135 0.000 1.077 17 L CA 1.652 56.568 54.840 0.126 0.000 0.747 17 L CB -0.421 41.666 42.059 0.047 0.000 0.896 17 L HN 0.500 nan 8.230 nan 0.000 0.432 18 D N -0.745 119.707 120.400 0.086 0.000 2.117 18 D HA -0.138 4.501 4.640 -0.002 0.000 0.197 18 D C 2.208 178.542 176.300 0.057 0.000 0.987 18 D CA 1.451 55.489 54.000 0.063 0.000 0.829 18 D CB -0.059 40.763 40.800 0.036 0.000 0.961 18 D HN 0.347 nan 8.370 nan 0.000 0.460 19 A N -0.432 122.405 122.820 0.029 0.000 1.930 19 A HA -0.133 4.186 4.320 -0.002 0.000 0.217 19 A C 2.125 179.659 177.584 -0.083 0.000 1.175 19 A CA 0.974 52.974 52.037 -0.062 0.000 0.627 19 A CB -1.121 17.784 19.000 -0.158 0.000 0.815 19 A HN 0.309 nan 8.150 nan 0.000 0.443 20 W N 0.039 121.300 121.300 -0.064 0.000 2.381 20 W HA -0.095 4.564 4.660 -0.002 0.000 0.301 20 W C 2.641 179.172 176.519 0.020 0.000 1.205 20 W CA 1.479 58.786 57.345 -0.064 0.000 1.285 20 W CB -0.081 29.328 29.460 -0.085 0.000 1.133 20 W HN 0.258 nan 8.180 nan 0.000 0.521 21 R N 0.013 120.665 120.500 0.253 0.000 2.080 21 R HA -0.180 4.158 4.340 -0.002 0.000 0.236 21 R C 1.639 178.021 176.300 0.136 0.000 1.137 21 R CA 1.902 58.106 56.100 0.174 0.000 0.943 21 R CB -0.919 29.451 30.300 0.116 0.000 0.846 21 R HN 0.069 nan 8.270 nan 0.000 0.431 22 D N -0.368 120.089 120.400 0.095 0.000 2.158 22 D HA -0.206 4.432 4.640 -0.002 0.000 0.197 22 D C 1.576 177.922 176.300 0.077 0.000 0.995 22 D CA 1.294 55.334 54.000 0.065 0.000 0.846 22 D CB -0.223 40.597 40.800 0.033 0.000 0.941 22 D HN 0.263 nan 8.370 nan 0.000 0.456 23 Y N 0.683 120.929 120.300 -0.089 0.000 2.177 23 Y HA 0.069 4.617 4.550 -0.002 0.000 0.291 23 Y C 2.240 178.117 175.900 -0.038 0.000 1.117 23 Y CA 1.640 59.643 58.100 -0.162 0.000 1.114 23 Y CB -0.351 37.835 38.460 -0.458 0.000 1.017 23 Y HN -0.066 nan 8.280 nan 0.000 0.505 24 A N 0.146 123.079 122.820 0.188 0.000 1.929 24 A HA 0.050 4.369 4.320 -0.002 0.000 0.216 24 A C 2.187 179.919 177.584 0.246 0.000 1.176 24 A CA 1.629 53.831 52.037 0.276 0.000 0.628 24 A CB -1.216 18.090 19.000 0.511 0.000 0.816 24 A HN 0.590 nan 8.150 nan 0.000 0.444 25 A N -0.851 122.083 122.820 0.190 0.000 1.887 25 A HA 0.359 4.678 4.320 -0.002 0.000 0.210 25 A C 2.356 180.006 177.584 0.109 0.000 1.221 25 A CA 1.315 53.445 52.037 0.155 0.000 0.635 25 A CB -1.245 17.827 19.000 0.120 0.000 0.881 25 A HN 0.638 nan 8.150 nan 0.000 0.456 26 G N -0.202 108.646 108.800 0.081 0.000 2.422 26 G HA2 -0.065 3.894 3.960 -0.002 0.000 0.218 26 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.218 26 G C 1.417 176.365 174.900 0.081 0.000 1.140 26 G CA 1.291 46.430 45.100 0.064 0.000 0.775 26 G HN 0.450 nan 8.290 nan 0.000 0.545 27 I N -0.468 120.130 120.570 0.046 0.000 2.899 27 I HA 0.100 4.269 4.170 -0.002 0.000 0.257 27 I C 2.439 178.647 176.117 0.151 0.000 1.115 27 I CA 0.229 61.565 61.300 0.061 0.000 1.451 27 I CB -0.014 37.927 38.000 -0.097 0.000 1.251 27 I HN -0.016 nan 8.210 nan 0.000 0.456 28 M N 0.317 119.999 119.600 0.137 0.000 2.349 28 M HA 0.158 4.637 4.480 -0.002 0.000 0.266 28 M C 1.679 178.291 176.300 0.521 0.000 1.076 28 M CA 1.244 56.757 55.300 0.356 0.000 1.126 28 M CB -1.004 31.817 32.600 0.368 0.000 1.392 28 M HN 0.507 nan 8.290 nan 0.000 0.440 29 G N 0.181 109.205 108.800 0.373 0.000 2.179 29 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.220 29 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.220 29 G C 0.315 175.542 174.900 0.545 0.000 0.990 29 G CA 0.030 45.344 45.100 0.356 0.000 0.646 29 G HN 0.382 nan 8.290 nan 0.000 0.517 30 M N 0.336 120.248 119.600 0.520 0.000 2.207 30 M HA 0.267 4.746 4.480 -0.002 0.000 0.311 30 M C 0.719 177.201 176.300 0.303 0.000 1.127 30 M CA 0.449 56.018 55.300 0.448 0.000 1.181 30 M CB 0.541 33.304 32.600 0.272 0.000 1.409 30 M HN 0.283 nan 8.290 nan 0.000 0.461 31 Q N 1.483 121.467 119.800 0.307 0.000 2.290 31 Q HA 0.398 4.737 4.340 -0.002 0.000 0.259 31 Q C -1.503 174.578 176.000 0.136 0.000 0.941 31 Q CA -0.591 55.287 55.803 0.124 0.000 0.912 31 Q CB 1.323 30.093 28.738 0.053 0.000 1.244 31 Q HN 0.546 nan 8.270 nan 0.000 0.441 32 V N 4.575 124.549 119.914 0.100 0.000 2.555 32 V HA 0.185 4.304 4.120 -0.002 0.000 0.286 32 V C -0.237 175.906 176.094 0.083 0.000 1.044 32 V CA -0.254 62.107 62.300 0.100 0.000 1.026 32 V CB 1.295 33.172 31.823 0.089 0.000 0.981 32 V HN 0.568 nan 8.190 nan 0.000 0.480 33 V N 4.359 124.331 119.914 0.096 0.000 2.407 33 V HA 0.414 4.533 4.120 -0.002 0.000 0.291 33 V C -0.535 175.657 176.094 0.163 0.000 1.018 33 V CA -0.537 61.809 62.300 0.078 0.000 0.842 33 V CB 1.792 33.580 31.823 -0.059 0.000 0.996 33 V HN 0.881 nan 8.190 nan 0.000 0.426 34 D N 3.180 123.655 120.400 0.125 0.000 2.453 34 D HA 0.321 4.960 4.640 -0.002 0.000 0.238 34 D C -0.021 176.357 176.300 0.131 0.000 1.088 34 D CA -0.323 53.755 54.000 0.130 0.000 0.854 34 D CB 1.797 42.641 40.800 0.074 0.000 1.076 34 D HN 0.459 nan 8.370 nan 0.000 0.533 35 D N 2.211 122.723 120.400 0.187 0.000 2.325 35 D HA 0.186 4.824 4.640 -0.002 0.000 0.225 35 D C 1.422 177.778 176.300 0.094 0.000 1.096 35 D CA 0.377 54.463 54.000 0.143 0.000 0.844 35 D CB 0.438 41.343 40.800 0.175 0.000 0.925 35 D HN 0.757 nan 8.370 nan 0.000 0.513 36 G N 1.353 110.200 108.800 0.078 0.000 2.141 36 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.242 36 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.242 36 G C 0.089 175.012 174.900 0.038 0.000 0.982 36 G CA -0.300 44.828 45.100 0.047 0.000 0.662 36 G HN 0.347 nan 8.290 nan 0.000 0.527 37 E N 1.005 121.232 120.200 0.046 0.000 2.344 37 E HA 0.309 4.657 4.350 -0.002 0.000 0.270 37 E C 1.203 177.801 176.600 -0.002 0.000 1.021 37 E CA 0.141 56.554 56.400 0.022 0.000 0.887 37 E CB 0.551 30.264 29.700 0.021 0.000 0.997 37 E HN 0.421 nan 8.360 nan 0.000 0.429 38 D N 2.630 123.030 120.400 0.000 0.000 2.310 38 D HA -0.186 4.453 4.640 -0.002 0.000 0.212 38 D C 0.650 176.943 176.300 -0.012 0.000 0.965 38 D CA 0.863 54.862 54.000 -0.002 0.000 0.879 38 D CB 0.049 40.852 40.800 0.005 0.000 0.921 38 D HN 0.497 nan 8.370 nan 0.000 0.510 39 D N -0.525 119.859 120.400 -0.025 0.000 2.500 39 D HA 0.026 4.664 4.640 -0.002 0.000 0.217 39 D C 0.512 176.759 176.300 -0.089 0.000 1.159 39 D CA -0.354 53.630 54.000 -0.028 0.000 0.828 39 D CB 0.320 41.127 40.800 0.011 0.000 1.039 39 D HN 0.375 nan 8.370 nan 0.000 0.512 40 R N 0.179 120.582 120.500 -0.162 0.000 2.680 40 R HA 0.665 5.004 4.340 -0.002 0.000 0.269 40 R C -1.088 174.992 176.300 -0.366 0.000 1.026 40 R CA -1.001 54.891 56.100 -0.346 0.000 0.889 40 R CB 1.225 31.185 30.300 -0.566 0.000 1.241 40 R HN 0.077 nan 8.270 nan 0.000 0.463 41 I N -2.105 118.185 120.570 -0.467 0.000 3.322 41 I HA 0.674 4.843 4.170 -0.002 0.000 0.313 41 I C -1.449 174.296 176.117 -0.621 0.000 1.129 41 I CA -1.548 59.525 61.300 -0.379 0.000 0.963 41 I CB 2.212 40.142 38.000 -0.117 0.000 1.273 41 I HN 0.626 nan 8.210 nan 0.000 0.473 42 Y N 1.014 121.247 120.300 -0.111 0.000 2.545 42 Y HA 0.721 5.270 4.550 -0.002 0.000 0.348 42 Y C -0.841 175.043 175.900 -0.027 0.000 1.002 42 Y CA -0.900 57.129 58.100 -0.119 0.000 1.039 42 Y CB 2.096 40.445 38.460 -0.184 0.000 1.271 42 Y HN 0.295 nan 8.280 nan 0.000 0.467 43 L N 3.029 124.360 121.223 0.181 0.000 2.313 43 L HA 0.619 4.957 4.340 -0.002 0.000 0.283 43 L C -0.359 176.616 176.870 0.175 0.000 1.013 43 L CA -0.693 54.251 54.840 0.174 0.000 0.816 43 L CB 1.837 44.007 42.059 0.185 0.000 1.236 43 L HN 0.565 nan 8.230 nan 0.000 0.419 44 R N 3.314 123.922 120.500 0.180 0.000 2.514 44 R HA 0.585 4.924 4.340 -0.002 0.000 0.301 44 R C -0.004 176.426 176.300 0.216 0.000 0.962 44 R CA -0.464 55.750 56.100 0.189 0.000 0.882 44 R CB 1.447 31.877 30.300 0.217 0.000 1.143 44 R HN 0.740 nan 8.270 nan 0.000 0.452 45 M N 1.815 121.391 119.600 -0.041 0.000 2.279 45 M HA 0.180 4.659 4.480 -0.002 0.000 0.299 45 M C -0.714 175.177 176.300 -0.682 0.000 0.970 45 M CA -0.046 55.019 55.300 -0.393 0.000 1.065 45 M CB 0.766 32.977 32.600 -0.647 0.000 1.669 45 M HN 0.655 nan 8.290 nan 0.000 0.582 46 D N -1.817 118.372 120.400 -0.352 0.000 3.376 46 D HA 0.182 4.821 4.640 -0.002 0.000 0.344 46 D C 0.383 176.737 176.300 0.089 0.000 1.428 46 D CA -0.703 53.147 54.000 -0.250 0.000 0.949 46 D CB 0.436 41.099 40.800 -0.229 0.000 1.451 46 D HN -0.247 nan 8.370 nan 0.000 0.578 47 R N -1.348 119.245 120.500 0.157 0.000 2.105 47 R HA -0.027 4.312 4.340 -0.002 0.000 0.239 47 R C 0.072 176.574 176.300 0.336 0.000 1.135 47 R CA 0.869 57.122 56.100 0.254 0.000 0.967 47 R CB -0.308 30.146 30.300 0.258 0.000 0.861 47 R HN 0.341 nan 8.270 nan 0.000 0.442 48 W N 0.962 122.286 121.300 0.041 0.000 2.231 48 W HA -0.084 4.573 4.660 -0.005 0.000 0.341 48 W C 1.762 178.310 176.519 0.048 0.000 1.298 48 W CA -0.162 57.202 57.345 0.031 0.000 1.266 48 W CB -0.215 29.236 29.460 -0.016 0.000 1.172 48 W HN 0.180 nan 8.180 nan 0.000 0.568 49 H N 1.692 120.852 119.070 0.149 0.000 2.325 49 H HA -0.205 4.349 4.556 -0.002 0.000 0.293 49 H C 0.344 175.786 175.328 0.190 0.000 1.106 49 H CA 2.545 58.653 56.048 0.099 0.000 1.247 49 H CB 0.196 29.967 29.762 0.014 0.000 1.359 49 H HN 0.543 nan 8.280 nan 0.000 0.488 50 H N -3.458 115.702 119.070 0.150 0.000 3.037 50 H HA 0.319 4.874 4.556 -0.001 0.000 0.336 50 H C -0.122 175.355 175.328 0.248 0.000 1.323 50 H CA -0.937 55.181 56.048 0.117 0.000 1.159 50 H CB 1.013 30.834 29.762 0.098 0.000 1.882 50 H HN -0.012 nan 8.280 nan 0.000 0.535 51 R N 0.931 121.534 120.500 0.172 0.000 2.316 51 R HA 0.443 4.781 4.340 -0.002 0.000 0.201 51 R C 0.234 176.668 176.300 0.223 0.000 0.888 51 R CA 0.159 56.309 56.100 0.083 0.000 1.041 51 R CB 0.674 30.891 30.300 -0.138 0.000 1.115 51 R HN 0.575 nan 8.270 nan 0.000 0.559 52 I N 0.793 121.536 120.570 0.289 0.000 2.619 52 I HA 0.302 4.471 4.170 -0.002 0.000 0.292 52 I C -0.764 175.446 176.117 0.155 0.000 1.100 52 I CA -1.159 60.261 61.300 0.201 0.000 1.043 52 I CB 3.028 41.088 38.000 0.101 0.000 1.239 52 I HN -0.396 nan 8.210 nan 0.000 0.420 53 V N 6.473 126.385 119.914 -0.004 0.000 2.398 53 V HA 0.431 4.550 4.120 -0.002 0.000 0.286 53 V C -0.094 175.776 176.094 -0.373 0.000 1.026 53 V CA -0.573 61.541 62.300 -0.310 0.000 0.868 53 V CB 1.633 33.260 31.823 -0.326 0.000 0.982 53 V HN 0.450 nan 8.190 nan 0.000 0.443 54 L N 5.110 126.043 121.223 -0.482 0.000 2.262 54 L HA 0.495 4.834 4.340 -0.002 0.000 0.288 54 L C -0.105 176.499 176.870 -0.443 0.000 1.035 54 L CA -0.426 54.164 54.840 -0.417 0.000 0.820 54 L CB 0.511 42.334 42.059 -0.393 0.000 1.204 54 L HN 0.621 nan 8.230 nan 0.000 0.424 55 H N 3.439 122.371 119.070 -0.230 0.000 2.640 55 H HA 0.247 4.802 4.556 -0.002 0.000 0.297 55 H C 0.084 175.344 175.328 -0.113 0.000 1.073 55 H CA -0.473 55.484 56.048 -0.152 0.000 1.305 55 H CB 1.704 31.409 29.762 -0.096 0.000 1.404 55 H HN 0.684 nan 8.280 nan 0.000 0.459 56 A N 3.756 126.568 122.820 -0.013 0.000 2.981 56 A HA 0.005 4.324 4.320 -0.002 0.000 0.280 56 A C 0.714 178.316 177.584 0.029 0.000 1.743 56 A CA -0.366 51.671 52.037 -0.000 0.000 1.430 56 A CB -0.669 18.322 19.000 -0.015 0.000 1.085 56 A HN 0.703 nan 8.150 nan 0.000 0.597 57 D N -0.371 120.054 120.400 0.042 0.000 2.433 57 D HA 0.275 4.914 4.640 -0.002 0.000 0.211 57 D C 1.084 177.404 176.300 0.033 0.000 1.114 57 D CA 0.688 54.710 54.000 0.037 0.000 0.837 57 D CB -0.065 40.756 40.800 0.035 0.000 0.984 57 D HN 0.828 nan 8.370 nan 0.000 0.505 58 G N -0.164 108.659 108.800 0.040 0.000 2.217 58 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.246 58 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.246 58 G C 0.430 175.361 174.900 0.050 0.000 0.990 58 G CA 0.348 45.473 45.100 0.042 0.000 0.627 58 G HN 0.655 nan 8.290 nan 0.000 0.522 59 S N -0.005 115.725 115.700 0.050 0.000 2.655 59 S HA 0.569 5.038 4.470 -0.002 0.000 0.265 59 S C -0.551 174.107 174.600 0.097 0.000 1.240 59 S CA 0.199 58.435 58.200 0.059 0.000 0.986 59 S CB 1.088 64.312 63.200 0.040 0.000 0.985 59 S HN 0.184 nan 8.310 nan 0.000 0.562 60 D N 1.793 122.268 120.400 0.125 0.000 2.552 60 D HA 0.410 5.049 4.640 -0.002 0.000 0.285 60 D C -1.243 175.211 176.300 0.256 0.000 1.206 60 D CA -0.220 53.914 54.000 0.222 0.000 0.826 60 D CB 0.645 41.587 40.800 0.236 0.000 1.179 60 D HN 0.462 nan 8.370 nan 0.000 0.508 61 D N 0.175 120.678 120.400 0.172 0.000 2.692 61 D HA 0.212 4.851 4.640 -0.002 0.000 0.303 61 D C -1.127 175.140 176.300 -0.054 0.000 1.278 61 D CA -0.629 53.378 54.000 0.012 0.000 0.852 61 D CB 2.083 42.865 40.800 -0.029 0.000 1.375 61 D HN 0.040 nan 8.370 nan 0.000 0.453 62 L N 1.127 122.224 121.223 -0.210 0.000 2.416 62 L HA 0.532 4.871 4.340 -0.002 0.000 0.272 62 L C 0.763 177.564 176.870 -0.116 0.000 1.161 62 L CA 0.556 55.283 54.840 -0.188 0.000 0.845 62 L CB 0.914 42.829 42.059 -0.241 0.000 1.119 62 L HN 0.516 nan 8.230 nan 0.000 0.464 63 A N 4.611 127.336 122.820 -0.159 0.000 1.963 63 A HA 0.286 4.605 4.320 -0.002 0.000 0.207 63 A C -0.347 177.245 177.584 0.013 0.000 1.243 63 A CA 1.009 52.970 52.037 -0.127 0.000 0.728 63 A CB -0.109 18.739 19.000 -0.252 0.000 0.895 63 A HN 0.840 nan 8.150 nan 0.000 0.467 64 Y N -3.166 117.150 120.300 0.026 0.000 2.604 64 Y HA 0.712 5.261 4.550 -0.003 0.000 0.331 64 Y C -1.261 174.679 175.900 0.067 0.000 1.158 64 Y CA -1.904 56.226 58.100 0.051 0.000 1.056 64 Y CB 0.436 38.943 38.460 0.079 0.000 1.330 64 Y HN -0.047 nan 8.280 nan 0.000 0.457 65 I N 2.315 123.020 120.570 0.226 0.000 2.362 65 I HA 0.647 4.816 4.170 -0.002 0.000 0.289 65 I C 0.219 176.280 176.117 -0.094 0.000 0.994 65 I CA -0.839 60.462 61.300 0.003 0.000 1.158 65 I CB 2.007 39.991 38.000 -0.027 0.000 1.315 65 I HN 0.953 nan 8.210 nan 0.000 0.451 66 G N 5.729 114.272 108.800 -0.428 0.000 2.347 66 G HA2 0.462 4.421 3.960 -0.002 0.000 0.314 66 G HA3 0.462 4.421 3.960 -0.002 0.000 0.314 66 G C -1.561 173.090 174.900 -0.415 0.000 1.126 66 G CA -0.314 44.347 45.100 -0.731 0.000 0.929 66 G HN 0.506 nan 8.290 nan 0.000 0.441 67 W N 1.858 123.224 121.300 0.109 0.000 2.433 67 W HA 0.527 5.185 4.660 -0.003 0.000 0.315 67 W C 0.740 177.150 176.519 -0.181 0.000 1.087 67 W CA -0.983 56.391 57.345 0.048 0.000 1.205 67 W CB 1.466 30.949 29.460 0.038 0.000 1.288 67 W HN 0.305 nan 8.180 nan 0.000 0.504 68 R N 2.737 123.152 120.500 -0.142 0.000 2.410 68 R HA 0.559 4.898 4.340 -0.002 0.000 0.288 68 R C -0.433 175.710 176.300 -0.263 0.000 1.051 68 R CA -0.425 55.267 56.100 -0.679 0.000 1.021 68 R CB 0.904 30.941 30.300 -0.438 0.000 1.032 68 R HN 0.516 nan 8.270 nan 0.000 0.481 69 V N 0.453 120.202 119.914 -0.275 0.000 3.019 69 V HA 0.611 4.730 4.120 -0.002 0.000 0.317 69 V C 0.767 176.818 176.094 -0.072 0.000 1.094 69 V CA -0.215 62.018 62.300 -0.111 0.000 1.000 69 V CB 1.480 33.260 31.823 -0.073 0.000 1.060 69 V HN 0.906 nan 8.190 nan 0.000 0.443 70 A N 1.135 123.924 122.820 -0.051 0.000 1.969 70 A HA 0.574 4.893 4.320 -0.002 0.000 0.218 70 A C 1.292 178.846 177.584 -0.050 0.000 1.169 70 A CA 1.553 53.569 52.037 -0.034 0.000 0.635 70 A CB -0.763 18.214 19.000 -0.037 0.000 0.810 70 A HN 2.126 nan 8.150 nan 0.000 0.445 71 G N -3.322 105.393 108.800 -0.141 0.000 2.488 71 G HA2 0.427 4.386 3.960 -0.002 0.000 0.301 71 G HA3 0.427 4.386 3.960 -0.002 0.000 0.301 71 G C -2.592 171.875 174.900 -0.721 0.000 1.339 71 G CA 0.103 44.965 45.100 -0.397 0.000 0.803 71 G HN -0.166 nan 8.290 nan 0.000 0.482 72 P HA -0.044 nan 4.420 nan 0.000 0.218 72 P C 1.951 179.056 177.300 -0.326 0.000 1.149 72 P CA 1.100 63.695 63.100 -0.843 0.000 0.817 72 P CB 0.176 31.504 31.700 -0.620 0.000 0.785 73 V N 0.679 120.440 119.914 -0.255 0.000 2.307 73 V HA -0.205 3.914 4.120 -0.002 0.000 0.245 73 V C 2.497 178.517 176.094 -0.124 0.000 1.045 73 V CA 2.056 64.269 62.300 -0.144 0.000 1.024 73 V CB -1.496 30.259 31.823 -0.113 0.000 0.651 73 V HN 0.064 nan 8.190 nan 0.000 0.449 74 E N 0.245 120.361 120.200 -0.140 0.000 2.110 74 E HA -0.218 4.130 4.350 -0.002 0.000 0.193 74 E C 1.928 178.469 176.600 -0.098 0.000 0.988 74 E CA 1.072 57.406 56.400 -0.109 0.000 0.804 74 E CB -0.462 29.176 29.700 -0.103 0.000 0.745 74 E HN 0.433 nan 8.360 nan 0.000 0.458 75 L N 0.954 122.119 121.223 -0.096 0.000 2.056 75 L HA -0.157 4.182 4.340 -0.002 0.000 0.207 75 L C 1.358 178.191 176.870 -0.063 0.000 1.078 75 L CA 1.925 56.740 54.840 -0.042 0.000 0.749 75 L CB -0.441 41.662 42.059 0.073 0.000 0.901 75 L HN -0.011 nan 8.230 nan 0.000 0.433 76 D N -0.588 119.777 120.400 -0.058 0.000 2.117 76 D HA -0.188 4.451 4.640 -0.002 0.000 0.197 76 D C 2.103 178.367 176.300 -0.059 0.000 0.987 76 D CA 1.470 55.445 54.000 -0.042 0.000 0.829 76 D CB 0.070 40.851 40.800 -0.033 0.000 0.961 76 D HN 0.487 nan 8.370 nan 0.000 0.460 77 E N -0.102 120.057 120.200 -0.070 0.000 2.077 77 E HA -0.131 4.218 4.350 -0.002 0.000 0.193 77 E C 2.276 178.817 176.600 -0.097 0.000 0.989 77 E CA 0.407 56.764 56.400 -0.071 0.000 0.800 77 E CB -0.072 29.587 29.700 -0.069 0.000 0.746 77 E HN 0.289 nan 8.360 nan 0.000 0.452 78 L N 0.615 121.764 121.223 -0.123 0.000 2.046 78 L HA -0.218 4.121 4.340 -0.002 0.000 0.208 78 L C 2.582 179.307 176.870 -0.241 0.000 1.077 78 L CA 1.073 55.812 54.840 -0.168 0.000 0.747 78 L CB -0.447 41.511 42.059 -0.168 0.000 0.896 78 L HN 0.175 nan 8.230 nan 0.000 0.432 79 A N -0.409 122.234 122.820 -0.295 0.000 1.908 79 A HA -0.281 4.038 4.320 -0.002 0.000 0.218 79 A C 2.104 179.541 177.584 -0.244 0.000 1.181 79 A CA 1.987 53.699 52.037 -0.541 0.000 0.627 79 A CB -0.489 18.268 19.000 -0.406 0.000 0.818 79 A HN 0.380 nan 8.150 nan 0.000 0.445 80 E N -0.081 120.071 120.200 -0.080 0.000 2.110 80 E HA -0.190 4.159 4.350 -0.002 0.000 0.193 80 E C 2.204 178.803 176.600 -0.002 0.000 0.988 80 E CA 1.613 58.018 56.400 0.009 0.000 0.804 80 E CB -0.256 29.444 29.700 0.000 0.000 0.745 80 E HN 0.738 nan 8.360 nan 0.000 0.458 81 Q N -0.441 119.325 119.800 -0.058 0.000 2.124 81 Q HA -0.121 4.218 4.340 -0.002 0.000 0.202 81 Q C 2.289 178.267 176.000 -0.037 0.000 0.977 81 Q CA 1.216 56.984 55.803 -0.058 0.000 0.850 81 Q CB -0.092 28.588 28.738 -0.097 0.000 0.901 81 Q HN 0.334 nan 8.270 nan 0.000 0.429 82 L N 0.586 121.769 121.223 -0.066 0.000 2.046 82 L HA -0.199 4.140 4.340 -0.002 0.000 0.208 82 L C 2.540 179.529 176.870 0.198 0.000 1.077 82 L CA 1.214 56.069 54.840 0.025 0.000 0.747 82 L CB -0.407 41.584 42.059 -0.113 0.000 0.896 82 L HN 0.149 nan 8.230 nan 0.000 0.432 83 K N 0.170 120.745 120.400 0.291 0.000 2.097 83 K HA -0.179 4.140 4.320 -0.002 0.000 0.206 83 K C 1.902 178.576 176.600 0.123 0.000 1.049 83 K CA 1.473 57.922 56.287 0.271 0.000 0.933 83 K CB 0.053 32.722 32.500 0.281 0.000 0.717 83 K HN 0.258 nan 8.250 nan 0.000 0.442 84 N N 0.553 119.302 118.700 0.081 0.000 2.244 84 N HA -0.108 4.630 4.740 -0.002 0.000 0.183 84 N C 1.328 176.860 175.510 0.037 0.000 1.016 84 N CA 1.284 54.360 53.050 0.043 0.000 0.866 84 N CB -0.203 38.296 38.487 0.021 0.000 0.980 84 N HN 0.261 nan 8.380 nan 0.000 0.430 85 A N -0.052 122.794 122.820 0.044 0.000 2.238 85 A HA 0.376 4.695 4.320 -0.002 0.000 0.208 85 A C 1.349 178.965 177.584 0.054 0.000 1.177 85 A CA 0.664 52.725 52.037 0.040 0.000 0.804 85 A CB -0.537 18.483 19.000 0.034 0.000 0.823 85 A HN 0.290 nan 8.150 nan 0.000 0.482 86 G N -0.478 108.362 108.800 0.067 0.000 2.221 86 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.265 86 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.265 86 G C -0.040 174.907 174.900 0.077 0.000 1.041 86 G CA 0.446 45.581 45.100 0.059 0.000 0.807 86 G HN 0.505 nan 8.290 nan 0.000 0.502 87 I N 1.256 121.906 120.570 0.132 0.000 2.315 87 I HA 0.301 4.469 4.170 -0.002 0.000 0.291 87 I C -1.876 174.379 176.117 0.229 0.000 1.006 87 I CA -2.467 58.934 61.300 0.168 0.000 1.265 87 I CB 1.615 39.742 38.000 0.211 0.000 1.387 87 I HN -0.108 nan 8.210 nan 0.000 0.475 88 P HA 0.255 nan 4.420 nan 0.000 0.276 88 P C -1.059 176.364 177.300 0.204 0.000 1.230 88 P CA 0.027 63.169 63.100 0.070 0.000 0.776 88 P CB 0.361 32.078 31.700 0.027 0.000 0.888 89 F N -1.205 118.780 119.950 0.059 0.000 2.662 89 F HA 0.642 5.170 4.527 0.000 0.000 0.312 89 F C -0.911 174.922 175.800 0.055 0.000 1.113 89 F CA -1.437 56.604 58.000 0.068 0.000 0.951 89 F CB 1.670 40.713 39.000 0.072 0.000 1.344 89 F HN 0.210 nan 8.300 nan 0.000 0.462 90 E N 1.628 121.993 120.200 0.275 0.000 2.158 90 E HA 0.568 4.917 4.350 -0.002 0.000 0.271 90 E C -1.715 175.041 176.600 0.260 0.000 0.911 90 E CA -0.963 55.531 56.400 0.157 0.000 0.767 90 E CB 2.027 31.790 29.700 0.106 0.000 1.120 90 E HN 0.669 nan 8.360 nan 0.000 0.405 91 V N 4.008 124.046 119.914 0.206 0.000 2.389 91 V HA 0.333 4.452 4.120 -0.002 0.000 0.264 91 V C 0.512 176.677 176.094 0.119 0.000 1.049 91 V CA -0.424 62.000 62.300 0.205 0.000 0.932 91 V CB 0.546 32.487 31.823 0.195 0.000 1.011 91 V HN 0.802 nan 8.190 nan 0.000 0.475 92 A N 4.915 127.799 122.820 0.106 0.000 2.407 92 A HA 0.553 4.872 4.320 -0.002 0.000 0.248 92 A C 0.859 178.472 177.584 0.049 0.000 1.082 92 A CA 0.082 52.156 52.037 0.062 0.000 0.785 92 A CB 0.293 19.321 19.000 0.046 0.000 1.020 92 A HN 1.039 nan 8.150 nan 0.000 0.489 93 S N 1.073 116.791 115.700 0.029 0.000 2.634 93 S HA 0.170 4.639 4.470 -0.002 0.000 0.261 93 S C 0.364 174.969 174.600 0.009 0.000 1.271 93 S CA 0.028 58.241 58.200 0.021 0.000 0.985 93 S CB 0.475 63.683 63.200 0.013 0.000 0.968 93 S HN 0.617 nan 8.310 nan 0.000 0.568 94 D N 1.040 121.444 120.400 0.006 0.000 2.149 94 D HA -0.050 4.589 4.640 -0.002 0.000 0.198 94 D C 2.142 178.430 176.300 -0.020 0.000 0.990 94 D CA 1.717 55.712 54.000 -0.007 0.000 0.839 94 D CB -0.845 39.953 40.800 -0.003 0.000 0.948 94 D HN 0.684 nan 8.370 nan 0.000 0.460 95 A N 1.065 123.876 122.820 -0.014 0.000 1.930 95 A HA -0.167 4.152 4.320 -0.002 0.000 0.217 95 A C 1.810 179.378 177.584 -0.026 0.000 1.175 95 A CA 1.436 53.462 52.037 -0.019 0.000 0.627 95 A CB -0.220 18.773 19.000 -0.012 0.000 0.815 95 A HN 0.014 nan 8.150 nan 0.000 0.443 96 D N 0.171 120.558 120.400 -0.022 0.000 2.117 96 D HA -0.029 4.610 4.640 -0.002 0.000 0.198 96 D C 2.241 178.511 176.300 -0.049 0.000 0.982 96 D CA 1.452 55.433 54.000 -0.032 0.000 0.828 96 D CB -0.381 40.408 40.800 -0.018 0.000 0.967 96 D HN 0.417 nan 8.370 nan 0.000 0.464 97 A N 1.227 124.020 122.820 -0.045 0.000 1.873 97 A HA -0.019 4.300 4.320 -0.002 0.000 0.215 97 A C 2.346 179.876 177.584 -0.090 0.000 1.186 97 A CA 2.130 54.126 52.037 -0.068 0.000 0.616 97 A CB -0.784 18.172 19.000 -0.074 0.000 0.823 97 A HN 0.218 nan 8.150 nan 0.000 0.442 98 A N -0.377 122.398 122.820 -0.076 0.000 1.948 98 A HA -0.243 4.075 4.320 -0.002 0.000 0.220 98 A C 2.023 179.556 177.584 -0.086 0.000 1.177 98 A CA 1.950 53.936 52.037 -0.084 0.000 0.636 98 A CB -0.596 18.366 19.000 -0.063 0.000 0.815 98 A HN 0.684 nan 8.150 nan 0.000 0.449 99 E N -0.559 119.602 120.200 -0.066 0.000 2.038 99 E HA -0.216 4.133 4.350 -0.002 0.000 0.195 99 E C 1.846 178.409 176.600 -0.062 0.000 1.000 99 E CA 1.001 57.372 56.400 -0.048 0.000 0.803 99 E CB -0.077 29.601 29.700 -0.036 0.000 0.750 99 E HN 0.365 nan 8.360 nan 0.000 0.448 100 R N 0.368 120.798 120.500 -0.115 0.000 2.339 100 R HA 0.008 4.347 4.340 -0.002 0.000 0.199 100 R C 0.127 176.331 176.300 -0.160 0.000 1.018 100 R CA 0.221 56.204 56.100 -0.195 0.000 1.036 100 R CB -0.238 29.893 30.300 -0.282 0.000 0.899 100 R HN 0.180 nan 8.270 nan 0.000 0.473 101 R N -0.474 119.944 120.500 -0.136 0.000 3.267 101 R HA -0.115 4.224 4.340 -0.002 0.000 0.254 101 R C 0.012 176.195 176.300 -0.195 0.000 0.993 101 R CA 0.894 56.892 56.100 -0.169 0.000 0.670 101 R CB -3.017 27.177 30.300 -0.177 0.000 1.125 101 R HN 0.287 nan 8.270 nan 0.000 0.434 102 V N -4.233 115.574 119.914 -0.178 0.000 3.158 102 V HA 0.561 4.680 4.120 -0.002 0.000 0.311 102 V C 1.454 177.430 176.094 -0.196 0.000 1.181 102 V CA -1.166 61.036 62.300 -0.165 0.000 1.054 102 V CB 2.375 34.141 31.823 -0.094 0.000 1.085 102 V HN 0.020 nan 8.190 nan 0.000 0.446 103 L N 0.734 121.765 121.223 -0.319 0.000 2.202 103 L HA 0.569 4.908 4.340 -0.002 0.000 0.205 103 L C 1.181 177.766 176.870 -0.476 0.000 1.083 103 L CA 1.373 55.978 54.840 -0.393 0.000 0.790 103 L CB 0.084 41.895 42.059 -0.414 0.000 0.942 103 L HN 0.979 nan 8.230 nan 0.000 0.452 104 G N -0.314 108.033 108.800 -0.753 0.000 2.696 104 G HA2 0.577 4.536 3.960 -0.002 0.000 0.295 104 G HA3 0.577 4.536 3.960 -0.002 0.000 0.295 104 G C -2.209 172.644 174.900 -0.078 0.000 1.398 104 G CA -0.241 44.661 45.100 -0.330 0.000 0.920 104 G HN -0.145 nan 8.290 nan 0.000 0.492 105 L N 0.746 122.016 121.223 0.078 0.000 2.545 105 L HA 0.825 5.164 4.340 -0.002 0.000 0.258 105 L C -1.538 175.418 176.870 0.145 0.000 0.942 105 L CA -0.692 54.232 54.840 0.139 0.000 0.855 105 L CB 2.310 44.424 42.059 0.092 0.000 1.374 105 L HN 0.544 nan 8.230 nan 0.000 0.411 106 V N 3.896 123.904 119.914 0.157 0.000 2.588 106 V HA 0.592 4.711 4.120 -0.002 0.000 0.304 106 V C -0.761 175.426 176.094 0.154 0.000 1.042 106 V CA -0.653 61.739 62.300 0.153 0.000 0.877 106 V CB 2.262 34.124 31.823 0.065 0.000 0.996 106 V HN 0.755 nan 8.190 nan 0.000 0.425 107 K N 6.084 126.582 120.400 0.164 0.000 2.292 107 K HA 0.859 5.178 4.320 -0.002 0.000 0.257 107 K C -0.828 175.860 176.600 0.147 0.000 0.940 107 K CA -0.470 55.885 56.287 0.113 0.000 0.811 107 K CB 2.052 34.584 32.500 0.053 0.000 1.120 107 K HN 0.628 nan 8.250 nan 0.000 0.428 108 L N -1.482 119.790 121.223 0.081 0.000 2.741 108 L HA 0.620 4.959 4.340 -0.002 0.000 0.256 108 L C -1.353 175.441 176.870 -0.127 0.000 1.084 108 L CA -1.186 53.724 54.840 0.116 0.000 1.021 108 L CB 1.403 43.606 42.059 0.240 0.000 1.588 108 L HN 0.491 nan 8.230 nan 0.000 0.368 109 H N -0.313 118.778 119.070 0.036 0.000 2.768 109 H HA 0.529 5.084 4.556 -0.002 0.000 0.371 109 H C -1.323 173.809 175.328 -0.328 0.000 1.151 109 H CA -0.496 55.513 56.048 -0.066 0.000 1.165 109 H CB 1.541 31.260 29.762 -0.071 0.000 1.722 109 H HN 0.779 nan 8.280 nan 0.000 0.543 110 D N 2.111 122.308 120.400 -0.338 0.000 2.414 110 D HA 0.071 4.710 4.640 -0.002 0.000 0.251 110 D C -1.722 174.205 176.300 -0.622 0.000 1.252 110 D CA -2.040 51.367 54.000 -0.988 0.000 0.999 110 D CB 0.300 40.729 40.800 -0.619 0.000 1.093 110 D HN 0.209 nan 8.370 nan 0.000 0.515 111 P HA 0.094 nan 4.420 nan 0.000 0.221 111 P C 1.313 178.487 177.300 -0.210 0.000 1.150 111 P CA 1.509 64.402 63.100 -0.344 0.000 0.800 111 P CB 0.001 31.531 31.700 -0.283 0.000 0.787 112 G N -1.086 107.599 108.800 -0.191 0.000 2.848 112 G HA2 0.180 4.139 3.960 -0.002 0.000 0.208 112 G HA3 0.180 4.139 3.960 -0.002 0.000 0.208 112 G C 1.143 176.000 174.900 -0.071 0.000 1.152 112 G CA 0.446 45.479 45.100 -0.111 0.000 0.789 112 G HN 0.394 nan 8.290 nan 0.000 0.531 113 G N -0.385 108.371 108.800 -0.073 0.000 2.143 113 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.249 113 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.249 113 G C 0.079 175.048 174.900 0.114 0.000 0.981 113 G CA -0.000 45.094 45.100 -0.010 0.000 0.665 113 G HN 0.613 nan 8.290 nan 0.000 0.528 114 N N 2.070 120.816 118.700 0.077 0.000 2.442 114 N HA 0.469 5.207 4.740 -0.002 0.000 0.265 114 N C -2.657 172.919 175.510 0.110 0.000 1.138 114 N CA -1.202 51.910 53.050 0.104 0.000 0.956 114 N CB 0.986 39.528 38.487 0.091 0.000 1.067 114 N HN 0.090 nan 8.380 nan 0.000 0.474 115 P HA 0.016 nan 4.420 nan 0.000 0.263 115 P C -0.864 176.448 177.300 0.019 0.000 1.195 115 P CA 0.321 63.323 63.100 -0.164 0.000 0.762 115 P CB 0.638 32.317 31.700 -0.035 0.000 0.799 116 T N 3.701 118.256 114.554 0.001 0.000 2.848 116 T HA 0.368 4.716 4.350 -0.002 0.000 0.285 116 T C -0.505 174.323 174.700 0.213 0.000 0.995 116 T CA -0.698 61.540 62.100 0.230 0.000 0.970 116 T CB 1.248 70.333 68.868 0.362 0.000 0.976 116 T HN 0.301 nan 8.240 nan 0.000 0.441 117 E N 2.413 122.777 120.200 0.274 0.000 2.238 117 E HA 0.604 4.953 4.350 -0.002 0.000 0.267 117 E C -0.922 175.880 176.600 0.335 0.000 0.887 117 E CA -0.847 55.700 56.400 0.246 0.000 0.769 117 E CB 2.473 32.302 29.700 0.215 0.000 1.187 117 E HN 0.461 nan 8.360 nan 0.000 0.416 118 I N 3.121 123.866 120.570 0.290 0.000 2.436 118 I HA 0.457 4.625 4.170 -0.002 0.000 0.289 118 I C -0.713 175.583 176.117 0.299 0.000 1.010 118 I CA -0.835 60.627 61.300 0.270 0.000 1.098 118 I CB 0.693 38.768 38.000 0.124 0.000 1.266 118 I HN 0.462 nan 8.210 nan 0.000 0.434 119 F N 5.875 125.901 119.950 0.126 0.000 2.643 119 F HA 0.822 5.350 4.527 0.001 0.000 0.314 119 F C -1.524 174.373 175.800 0.162 0.000 1.096 119 F CA -1.136 56.930 58.000 0.110 0.000 0.953 119 F CB 1.401 40.469 39.000 0.113 0.000 1.345 119 F HN 0.420 nan 8.300 nan 0.000 0.468 120 Y N -0.658 119.704 120.300 0.105 0.000 2.609 120 Y HA 0.754 5.303 4.550 -0.001 0.000 0.342 120 Y C 0.082 176.070 175.900 0.147 0.000 1.058 120 Y CA -1.887 56.200 58.100 -0.022 0.000 1.055 120 Y CB 1.689 40.123 38.460 -0.043 0.000 1.292 120 Y HN 1.568 nan 8.280 nan 0.000 0.476 121 G N 2.437 111.321 108.800 0.140 0.000 2.417 121 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.291 121 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.291 121 G C -2.727 172.115 174.900 -0.096 0.000 1.094 121 G CA -0.512 44.595 45.100 0.011 0.000 1.146 121 G HN 0.667 nan 8.290 nan 0.000 0.519 122 P HA 0.119 nan 4.420 nan 0.000 0.271 122 P C 0.182 177.229 177.300 -0.421 0.000 1.218 122 P CA -0.048 62.775 63.100 -0.461 0.000 0.780 122 P CB 0.846 31.742 31.700 -1.340 0.000 0.901 123 Q N 1.760 121.367 119.800 -0.323 0.000 2.286 123 Q HA 0.240 4.579 4.340 -0.002 0.000 0.267 123 Q C -1.099 174.788 176.000 -0.188 0.000 1.028 123 Q CA -0.198 55.477 55.803 -0.214 0.000 0.901 123 Q CB 0.295 28.921 28.738 -0.186 0.000 1.183 123 Q HN 0.217 nan 8.270 nan 0.000 0.392 124 V N 4.474 124.309 119.914 -0.131 0.000 2.417 124 V HA 0.180 4.298 4.120 -0.002 0.000 0.291 124 V C -0.680 175.440 176.094 0.042 0.000 1.024 124 V CA -0.742 61.536 62.300 -0.036 0.000 0.861 124 V CB 1.778 33.571 31.823 -0.051 0.000 0.985 124 V HN 0.770 nan 8.190 nan 0.000 0.436 125 D N 3.104 123.569 120.400 0.107 0.000 2.781 125 D HA 0.193 4.831 4.640 -0.002 0.000 0.254 125 D C 1.370 177.733 176.300 0.105 0.000 1.213 125 D CA -0.032 54.032 54.000 0.105 0.000 0.994 125 D CB 1.099 41.980 40.800 0.136 0.000 1.019 125 D HN 0.548 nan 8.370 nan 0.000 0.514 126 T N -0.724 113.881 114.554 0.085 0.000 2.759 126 T HA -0.189 4.160 4.350 -0.002 0.000 0.269 126 T C 2.117 176.862 174.700 0.074 0.000 1.042 126 T CA 1.606 63.758 62.100 0.086 0.000 1.140 126 T CB 0.012 68.920 68.868 0.068 0.000 0.864 126 T HN 0.375 nan 8.240 nan 0.000 0.455 127 S N 0.431 116.166 115.700 0.059 0.000 2.442 127 S HA 0.044 4.512 4.470 -0.002 0.000 0.236 127 S C 1.221 175.848 174.600 0.045 0.000 1.007 127 S CA 0.391 58.618 58.200 0.045 0.000 0.965 127 S CB -0.098 63.123 63.200 0.034 0.000 0.773 127 S HN 0.242 nan 8.310 nan 0.000 0.504 128 S N 3.529 119.265 115.700 0.059 0.000 2.622 128 S HA 0.490 4.959 4.470 -0.002 0.000 0.283 128 S C -2.776 171.873 174.600 0.083 0.000 1.197 128 S CA -1.809 56.422 58.200 0.051 0.000 1.146 128 S CB 0.651 63.878 63.200 0.045 0.000 1.007 128 S HN 0.254 nan 8.310 nan 0.000 0.478 129 P HA 0.097 nan 4.420 nan 0.000 0.269 129 P C -0.071 177.340 177.300 0.185 0.000 1.209 129 P CA -0.420 62.763 63.100 0.138 0.000 0.776 129 P CB 0.214 31.979 31.700 0.109 0.000 0.876 130 F N 2.970 122.987 119.950 0.112 0.000 2.604 130 F HA -0.020 4.507 4.527 -0.000 0.000 0.393 130 F C 0.236 176.145 175.800 0.182 0.000 1.043 130 F CA 0.726 58.807 58.000 0.136 0.000 1.227 130 F CB -0.144 38.936 39.000 0.133 0.000 1.016 130 F HN 0.356 nan 8.300 nan 0.000 0.556 131 H N 7.757 126.401 119.070 -0.710 0.000 2.970 131 H HA 0.431 4.985 4.556 -0.002 0.000 0.315 131 H C -2.647 172.207 175.328 -0.790 0.000 0.992 131 H CA -2.562 53.139 56.048 -0.579 0.000 1.363 131 H CB 1.004 30.614 29.762 -0.253 0.000 1.532 131 H HN 0.350 nan 8.280 nan 0.000 0.514 132 P HA 0.085 nan 4.420 nan 0.000 0.269 132 P C 0.935 177.998 177.300 -0.395 0.000 1.209 132 P CA 0.079 62.801 63.100 -0.630 0.000 0.776 132 P CB 1.094 32.614 31.700 -0.299 0.000 0.876 133 G N 2.146 110.859 108.800 -0.145 0.000 2.679 133 G HA2 -0.027 3.932 3.960 -0.002 0.000 0.212 133 G HA3 -0.027 3.932 3.960 -0.002 0.000 0.212 133 G C 0.486 175.343 174.900 -0.071 0.000 1.137 133 G CA 0.140 45.196 45.100 -0.074 0.000 0.787 133 G HN 0.642 nan 8.290 nan 0.000 0.534 134 R N -1.845 118.588 120.500 -0.110 0.000 2.710 134 R HA 0.579 4.917 4.340 -0.002 0.000 0.270 134 R C -3.519 172.621 176.300 -0.266 0.000 1.021 134 R CA -2.217 53.807 56.100 -0.127 0.000 0.889 134 R CB -0.231 30.055 30.300 -0.023 0.000 1.243 134 R HN -0.256 nan 8.270 nan 0.000 0.464 135 P HA 0.137 nan 4.420 nan 0.000 0.265 135 P C -0.841 176.105 177.300 -0.590 0.000 1.193 135 P CA 0.235 63.097 63.100 -0.396 0.000 0.765 135 P CB 0.509 32.014 31.700 -0.326 0.000 0.823 136 M N 2.536 121.853 119.600 -0.472 0.000 2.395 136 M HA 0.324 4.803 4.480 -0.002 0.000 0.307 136 M C 0.398 176.444 176.300 -0.424 0.000 1.091 136 M CA -0.549 54.488 55.300 -0.438 0.000 0.919 136 M CB 1.749 34.211 32.600 -0.231 0.000 1.662 136 M HN 0.245 nan 8.290 nan 0.000 0.440 137 F N 0.501 120.246 119.950 -0.342 0.000 2.234 137 F HA 0.075 4.601 4.527 -0.002 0.000 0.299 137 F C 1.616 177.059 175.800 -0.594 0.000 1.087 137 F CA 1.244 59.042 58.000 -0.336 0.000 1.340 137 F CB 0.021 38.873 39.000 -0.247 0.000 1.031 137 F HN 0.675 nan 8.300 nan 0.000 0.500 138 G N -1.297 107.248 108.800 -0.427 0.000 3.253 138 G HA2 0.629 4.587 3.960 -0.002 0.000 0.175 138 G HA3 0.629 4.587 3.960 -0.002 0.000 0.175 138 G C -0.814 173.994 174.900 -0.153 0.000 1.098 138 G CA 0.162 44.909 45.100 -0.590 0.000 0.790 138 G HN 0.202 nan 8.290 nan 0.000 0.648 139 K N -1.277 119.104 120.400 -0.031 0.000 2.197 139 K HA 0.805 5.123 4.320 -0.002 0.000 0.247 139 K C -1.377 175.142 176.600 -0.135 0.000 1.077 139 K CA -0.891 55.374 56.287 -0.037 0.000 0.882 139 K CB 0.605 33.120 32.500 0.026 0.000 1.396 139 K HN 0.365 nan 8.250 nan 0.000 0.482 140 F N 0.311 120.225 119.950 -0.060 0.000 2.377 140 F HA 0.497 5.022 4.527 -0.003 0.000 0.328 140 F C 0.625 176.369 175.800 -0.094 0.000 1.094 140 F CA -0.843 57.099 58.000 -0.095 0.000 1.093 140 F CB 2.117 40.972 39.000 -0.241 0.000 1.214 140 F HN 0.126 nan 8.300 nan 0.000 0.518 141 V N 2.000 121.982 119.914 0.113 0.000 2.372 141 V HA 0.212 4.331 4.120 -0.002 0.000 0.261 141 V C 0.442 176.511 176.094 -0.042 0.000 1.055 141 V CA 0.554 62.869 62.300 0.024 0.000 0.930 141 V CB 0.236 32.062 31.823 0.004 0.000 1.031 141 V HN 1.061 nan 8.190 nan 0.000 0.479 142 T N 0.506 115.013 114.554 -0.079 0.000 3.098 142 T HA 0.132 4.481 4.350 -0.002 0.000 0.256 142 T C 0.598 175.212 174.700 -0.143 0.000 0.921 142 T CA -0.234 61.766 62.100 -0.167 0.000 0.916 142 T CB -0.073 68.621 68.868 -0.289 0.000 1.246 142 T HN 0.411 nan 8.240 nan 0.000 0.511 143 E N 2.485 122.637 120.200 -0.080 0.000 2.614 143 E HA 0.397 4.745 4.350 -0.002 0.000 0.245 143 E C 1.370 177.968 176.600 -0.003 0.000 1.039 143 E CA 1.191 57.576 56.400 -0.024 0.000 0.948 143 E CB -0.653 29.055 29.700 0.013 0.000 0.937 143 E HN 0.718 nan 8.360 nan 0.000 0.498 144 G N 4.207 113.018 108.800 0.019 0.000 2.155 144 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.257 144 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.257 144 G C 0.649 175.558 174.900 0.015 0.000 0.983 144 G CA 0.667 45.788 45.100 0.035 0.000 0.676 144 G HN 0.593 nan 8.290 nan 0.000 0.528 145 Q N -0.966 118.820 119.800 -0.022 0.000 2.140 145 Q HA 0.435 4.773 4.340 -0.002 0.000 0.227 145 Q C 1.329 177.293 176.000 -0.059 0.000 0.798 145 Q CA 0.287 56.076 55.803 -0.024 0.000 0.987 145 Q CB 1.532 30.251 28.738 -0.032 0.000 1.161 145 Q HN 1.615 nan 8.270 nan 0.000 0.480 146 G N 1.656 110.383 108.800 -0.122 0.000 2.752 146 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.234 146 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.234 146 G C 0.431 175.171 174.900 -0.267 0.000 1.367 146 G CA 0.019 44.997 45.100 -0.204 0.000 0.879 146 G HN 0.370 nan 8.290 nan 0.000 0.563 147 L N -1.584 119.459 121.223 -0.301 0.000 2.291 147 L HA 0.534 4.873 4.340 -0.002 0.000 0.214 147 L C 1.357 178.044 176.870 -0.306 0.000 1.120 147 L CA 1.894 56.533 54.840 -0.335 0.000 0.799 147 L CB -0.449 41.414 42.059 -0.327 0.000 0.925 147 L HN 2.314 nan 8.230 nan 0.000 0.446 148 G N -0.630 108.028 108.800 -0.238 0.000 2.491 148 G HA2 0.143 4.102 3.960 -0.002 0.000 0.183 148 G HA3 0.143 4.102 3.960 -0.002 0.000 0.183 148 G C -1.377 173.439 174.900 -0.140 0.000 1.221 148 G CA -0.163 44.795 45.100 -0.238 0.000 0.996 148 G HN 0.676 nan 8.290 nan 0.000 0.474 149 H N -0.766 118.213 119.070 -0.152 0.000 2.946 149 H HA 0.805 5.359 4.556 -0.003 0.000 0.365 149 H C -0.885 174.376 175.328 -0.112 0.000 1.197 149 H CA -0.611 55.373 56.048 -0.106 0.000 1.131 149 H CB 2.338 32.019 29.762 -0.135 0.000 1.849 149 H HN 1.120 nan 8.280 nan 0.000 0.555 150 I N -0.417 120.245 120.570 0.153 0.000 2.686 150 I HA 0.505 4.674 4.170 -0.002 0.000 0.295 150 I C -1.228 174.871 176.117 -0.030 0.000 1.114 150 I CA -1.224 60.059 61.300 -0.028 0.000 1.038 150 I CB 2.583 40.547 38.000 -0.061 0.000 1.238 150 I HN 0.440 nan 8.210 nan 0.000 0.420 151 I N 6.230 126.678 120.570 -0.204 0.000 2.321 151 I HA 0.483 4.652 4.170 -0.002 0.000 0.291 151 I C -0.165 175.943 176.117 -0.015 0.000 0.998 151 I CA -0.679 60.574 61.300 -0.078 0.000 1.227 151 I CB 1.588 39.571 38.000 -0.028 0.000 1.368 151 I HN 0.576 nan 8.210 nan 0.000 0.466 152 I N 3.237 123.840 120.570 0.054 0.000 2.846 152 I HA 0.579 4.748 4.170 -0.002 0.000 0.307 152 I C -0.183 175.972 176.117 0.065 0.000 1.053 152 I CA -1.187 60.136 61.300 0.039 0.000 1.050 152 I CB 1.826 39.856 38.000 0.049 0.000 1.239 152 I HN 0.501 nan 8.210 nan 0.000 0.439 153 R N 2.515 123.028 120.500 0.022 0.000 2.401 153 R HA 0.247 4.586 4.340 -0.002 0.000 0.299 153 R C -1.058 175.237 176.300 -0.009 0.000 1.064 153 R CA 0.018 56.129 56.100 0.018 0.000 1.000 153 R CB 0.531 30.831 30.300 -0.001 0.000 0.973 153 R HN 0.619 nan 8.270 nan 0.000 0.438 154 E N 3.703 123.900 120.200 -0.006 0.000 2.265 154 E HA 0.014 4.363 4.350 -0.002 0.000 0.262 154 E C -0.411 176.176 176.600 -0.021 0.000 0.889 154 E CA -0.446 55.913 56.400 -0.068 0.000 0.789 154 E CB 1.730 31.311 29.700 -0.199 0.000 1.221 154 E HN 0.781 nan 8.360 nan 0.000 0.414 155 D N 0.889 121.268 120.400 -0.034 0.000 2.269 155 D HA -0.134 4.505 4.640 -0.002 0.000 0.208 155 D C -0.077 176.216 176.300 -0.011 0.000 0.963 155 D CA 0.599 54.589 54.000 -0.016 0.000 0.864 155 D CB 0.562 41.347 40.800 -0.024 0.000 0.936 155 D HN 0.177 nan 8.370 nan 0.000 0.505 156 D N 0.411 120.793 120.400 -0.031 0.000 2.420 156 D HA 0.137 4.776 4.640 -0.002 0.000 0.255 156 D C 1.238 177.531 176.300 -0.011 0.000 1.185 156 D CA -0.585 53.405 54.000 -0.016 0.000 0.904 156 D CB 1.869 42.650 40.800 -0.032 0.000 1.102 156 D HN -0.236 nan 8.370 nan 0.000 0.534 157 V N 3.441 123.388 119.914 0.055 0.000 2.287 157 V HA -0.210 3.909 4.120 -0.002 0.000 0.248 157 V C 2.348 178.538 176.094 0.160 0.000 1.053 157 V CA 1.772 64.165 62.300 0.155 0.000 1.027 157 V CB -0.316 31.633 31.823 0.211 0.000 0.646 157 V HN 0.579 nan 8.190 nan 0.000 0.447 158 E N -0.232 120.028 120.200 0.101 0.000 2.077 158 E HA -0.238 4.111 4.350 -0.002 0.000 0.193 158 E C 2.296 178.937 176.600 0.070 0.000 0.989 158 E CA 1.387 57.841 56.400 0.090 0.000 0.800 158 E CB -0.050 29.683 29.700 0.056 0.000 0.746 158 E HN 0.671 nan 8.360 nan 0.000 0.452 159 E N -0.153 120.064 120.200 0.028 0.000 2.077 159 E HA -0.209 4.139 4.350 -0.002 0.000 0.193 159 E C 2.001 178.604 176.600 0.006 0.000 0.989 159 E CA 0.847 57.250 56.400 0.005 0.000 0.800 159 E CB -0.111 29.568 29.700 -0.034 0.000 0.746 159 E HN 0.301 nan 8.360 nan 0.000 0.452 160 A N 0.710 123.499 122.820 -0.052 0.000 1.908 160 A HA -0.218 4.100 4.320 -0.002 0.000 0.218 160 A C 2.369 180.056 177.584 0.171 0.000 1.181 160 A CA 2.115 54.086 52.037 -0.110 0.000 0.627 160 A CB -0.961 17.699 19.000 -0.568 0.000 0.818 160 A HN 0.222 nan 8.150 nan 0.000 0.445 161 T N -0.231 114.481 114.554 0.263 0.000 2.708 161 T HA -0.149 4.200 4.350 -0.002 0.000 0.266 161 T C 2.043 176.862 174.700 0.198 0.000 1.037 161 T CA 1.530 63.843 62.100 0.356 0.000 1.146 161 T CB -0.267 68.769 68.868 0.280 0.000 0.865 161 T HN 0.534 nan 8.240 nan 0.000 0.435 162 R N 0.068 120.641 120.500 0.122 0.000 2.091 162 R HA -0.049 4.290 4.340 -0.002 0.000 0.238 162 R C 2.245 178.565 176.300 0.034 0.000 1.136 162 R CA 1.476 57.613 56.100 0.062 0.000 0.959 162 R CB -0.637 29.692 30.300 0.047 0.000 0.856 162 R HN 0.377 nan 8.270 nan 0.000 0.437 163 F N 0.720 120.596 119.950 -0.124 0.000 2.069 163 F HA -0.265 4.262 4.527 0.001 0.000 0.298 163 F C 1.780 177.393 175.800 -0.313 0.000 1.113 163 F CA 1.496 59.338 58.000 -0.263 0.000 1.214 163 F CB -0.473 38.278 39.000 -0.415 0.000 0.978 163 F HN -0.077 nan 8.300 nan 0.000 0.474 164 Y N 0.513 120.727 120.300 -0.143 0.000 2.352 164 Y HA -0.077 4.471 4.550 -0.003 0.000 0.292 164 Y C 2.568 178.286 175.900 -0.303 0.000 1.136 164 Y CA 1.358 59.269 58.100 -0.314 0.000 1.227 164 Y CB -0.659 37.751 38.460 -0.084 0.000 0.991 164 Y HN 0.018 nan 8.280 nan 0.000 0.545 165 R N -0.149 120.315 120.500 -0.061 0.000 2.096 165 R HA -0.164 4.174 4.340 -0.002 0.000 0.235 165 R C 2.275 178.477 176.300 -0.164 0.000 1.127 165 R CA 1.430 57.473 56.100 -0.096 0.000 0.968 165 R CB -0.718 29.554 30.300 -0.048 0.000 0.861 165 R HN 0.384 nan 8.270 nan 0.000 0.440 166 L N 0.830 121.920 121.223 -0.222 0.000 2.046 166 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 166 L C 1.853 178.538 176.870 -0.308 0.000 1.077 166 L CA 1.158 55.851 54.840 -0.246 0.000 0.747 166 L CB -0.106 41.795 42.059 -0.263 0.000 0.896 166 L HN 0.129 nan 8.230 nan 0.000 0.432 167 L N 0.267 121.221 121.223 -0.447 0.000 2.265 167 L HA -0.021 4.318 4.340 -0.002 0.000 0.215 167 L C 1.708 178.403 176.870 -0.291 0.000 1.117 167 L CA 1.602 56.182 54.840 -0.433 0.000 0.782 167 L CB -0.603 41.092 42.059 -0.606 0.000 0.914 167 L HN 0.559 nan 8.230 nan 0.000 0.441 168 G N -2.141 106.518 108.800 -0.236 0.000 2.184 168 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.206 168 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.206 168 G C 0.209 175.013 174.900 -0.161 0.000 0.995 168 G CA -0.087 44.911 45.100 -0.168 0.000 0.651 168 G HN 0.178 nan 8.290 nan 0.000 0.511 169 L N 1.044 122.145 121.223 -0.204 0.000 2.452 169 L HA 0.605 4.944 4.340 -0.002 0.000 0.267 169 L C 0.694 177.444 176.870 -0.200 0.000 1.188 169 L CA 0.230 54.948 54.840 -0.204 0.000 0.821 169 L CB 0.648 42.560 42.059 -0.246 0.000 1.102 169 L HN 0.245 nan 8.230 nan 0.000 0.470 170 E N 0.259 120.265 120.200 -0.323 0.000 2.288 170 E HA 0.794 5.143 4.350 -0.002 0.000 0.268 170 E C -0.274 175.965 176.600 -0.601 0.000 0.885 170 E CA -0.567 55.612 56.400 -0.368 0.000 0.767 170 E CB 2.235 31.777 29.700 -0.262 0.000 1.220 170 E HN 0.715 nan 8.360 nan 0.000 0.427 171 G N 0.298 108.921 108.800 -0.295 0.000 2.351 171 G HA2 0.562 4.521 3.960 -0.002 0.000 0.279 171 G HA3 0.562 4.521 3.960 -0.002 0.000 0.279 171 G C -1.630 173.231 174.900 -0.065 0.000 1.297 171 G CA -0.051 44.938 45.100 -0.184 0.000 0.886 171 G HN 0.802 nan 8.290 nan 0.000 0.493 172 A N -2.265 120.539 122.820 -0.026 0.000 2.526 172 A HA 0.765 5.084 4.320 -0.002 0.000 0.306 172 A C -0.780 176.815 177.584 0.017 0.000 1.088 172 A CA 0.184 52.214 52.037 -0.012 0.000 0.600 172 A CB 0.085 19.078 19.000 -0.010 0.000 1.423 172 A HN 1.991 nan 8.150 nan 0.000 0.582 173 V N 1.348 121.268 119.914 0.009 0.000 2.599 173 V HA 0.124 4.243 4.120 -0.002 0.000 0.300 173 V C 0.948 177.079 176.094 0.061 0.000 1.034 173 V CA 1.302 63.626 62.300 0.040 0.000 1.115 173 V CB 0.631 32.436 31.823 -0.029 0.000 0.934 173 V HN 0.897 nan 8.190 nan 0.000 0.485 174 E N 2.575 122.881 120.200 0.177 0.000 2.514 174 E HA 0.202 4.550 4.350 -0.002 0.000 0.215 174 E C -0.876 175.685 176.600 -0.065 0.000 0.946 174 E CA 0.133 56.554 56.400 0.036 0.000 1.038 174 E CB 0.892 30.555 29.700 -0.060 0.000 1.069 174 E HN 0.724 nan 8.360 nan 0.000 0.503 175 Y N 0.354 120.647 120.300 -0.011 0.000 2.545 175 Y HA 0.394 4.943 4.550 -0.002 0.000 0.348 175 Y C -0.573 175.126 175.900 -0.337 0.000 1.002 175 Y CA -0.946 57.016 58.100 -0.231 0.000 1.039 175 Y CB 1.894 40.065 38.460 -0.482 0.000 1.271 175 Y HN -0.364 nan 8.280 nan 0.000 0.467 176 K N 2.846 123.090 120.400 -0.260 0.000 2.502 176 K HA 0.507 4.825 4.320 -0.002 0.000 0.254 176 K C -1.877 174.553 176.600 -0.283 0.000 0.947 176 K CA -0.471 55.690 56.287 -0.210 0.000 0.834 176 K CB 1.327 33.779 32.500 -0.079 0.000 1.112 176 K HN 0.320 nan 8.250 nan 0.000 0.427 177 F N 1.174 121.216 119.950 0.153 0.000 2.480 177 F HA 0.491 5.017 4.527 -0.002 0.000 0.329 177 F C 0.487 176.338 175.800 0.085 0.000 1.091 177 F CA -1.171 56.902 58.000 0.123 0.000 0.972 177 F CB 1.604 40.664 39.000 0.100 0.000 1.150 177 F HN 0.443 nan 8.300 nan 0.000 0.467 178 A N 4.354 127.336 122.820 0.270 0.000 2.354 178 A HA 0.614 4.933 4.320 -0.002 0.000 0.281 178 A C -0.431 177.238 177.584 0.142 0.000 1.174 178 A CA -0.355 51.781 52.037 0.164 0.000 0.828 178 A CB -0.150 18.925 19.000 0.126 0.000 1.099 178 A HN 0.788 nan 8.150 nan 0.000 0.516 179 L N 3.526 124.816 121.223 0.112 0.000 2.387 179 L HA 0.323 4.662 4.340 -0.002 0.000 0.266 179 L C -1.237 175.669 176.870 0.060 0.000 1.059 179 L CA -1.938 52.951 54.840 0.082 0.000 0.801 179 L CB 1.101 43.206 42.059 0.078 0.000 1.223 179 L HN 0.483 nan 8.230 nan 0.000 0.456 180 P HA -0.156 nan 4.420 nan 0.000 0.216 180 P C 0.698 178.019 177.300 0.035 0.000 1.150 180 P CA 1.177 64.299 63.100 0.037 0.000 0.843 180 P CB -0.016 31.701 31.700 0.029 0.000 0.787 181 N N -1.449 117.272 118.700 0.035 0.000 2.398 181 N HA 0.044 4.783 4.740 -0.002 0.000 0.188 181 N C 1.204 176.733 175.510 0.032 0.000 1.122 181 N CA 0.952 54.020 53.050 0.031 0.000 0.866 181 N CB -0.468 38.036 38.487 0.028 0.000 0.970 181 N HN 0.216 nan 8.380 nan 0.000 0.462 182 G N -0.882 107.941 108.800 0.039 0.000 2.175 182 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.244 182 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.244 182 G C 0.300 175.225 174.900 0.042 0.000 0.982 182 G CA 0.195 45.319 45.100 0.039 0.000 0.641 182 G HN 0.800 nan 8.290 nan 0.000 0.527 183 A N -0.688 122.159 122.820 0.045 0.000 2.280 183 A HA 0.770 5.089 4.320 -0.002 0.000 0.268 183 A C 0.346 177.970 177.584 0.066 0.000 1.111 183 A CA 0.501 52.568 52.037 0.049 0.000 0.814 183 A CB 0.989 20.018 19.000 0.047 0.000 1.093 183 A HN 1.221 nan 8.150 nan 0.000 0.498 184 V N 0.190 120.144 119.914 0.067 0.000 2.487 184 V HA 0.568 4.687 4.120 -0.002 0.000 0.298 184 V C 0.755 176.914 176.094 0.109 0.000 1.028 184 V CA -0.244 62.108 62.300 0.087 0.000 0.860 184 V CB 1.364 33.219 31.823 0.054 0.000 0.991 184 V HN 1.179 nan 8.190 nan 0.000 0.427 185 G N 2.133 111.039 108.800 0.177 0.000 2.370 185 G HA2 0.520 4.479 3.960 -0.002 0.000 0.272 185 G HA3 0.520 4.479 3.960 -0.002 0.000 0.272 185 G C 0.183 175.206 174.900 0.206 0.000 1.208 185 G CA 0.051 45.285 45.100 0.223 0.000 0.856 185 G HN 0.872 nan 8.290 nan 0.000 0.500 186 T N 0.742 115.387 114.554 0.151 0.000 3.418 186 T HA 0.469 4.818 4.350 -0.002 0.000 0.315 186 T C -2.749 172.018 174.700 0.112 0.000 1.447 186 T CA -1.697 60.461 62.100 0.096 0.000 1.641 186 T CB 1.474 70.362 68.868 0.033 0.000 0.904 186 T HN 0.287 nan 8.240 nan 0.000 0.640 187 P HA 0.298 nan 4.420 nan 0.000 0.268 187 P C -0.254 177.047 177.300 0.002 0.000 1.204 187 P CA -0.358 62.785 63.100 0.071 0.000 0.768 187 P CB 0.771 32.577 31.700 0.177 0.000 0.842 188 V N 4.383 124.089 119.914 -0.346 0.000 2.472 188 V HA 0.426 4.545 4.120 -0.002 0.000 0.290 188 V C -0.104 175.548 176.094 -0.737 0.000 1.037 188 V CA -0.178 61.876 62.300 -0.410 0.000 0.908 188 V CB 0.449 31.949 31.823 -0.537 0.000 0.985 188 V HN 0.372 nan 8.190 nan 0.000 0.454 189 F N 4.221 123.957 119.950 -0.357 0.000 2.540 189 F HA 0.751 5.276 4.527 -0.003 0.000 0.317 189 F C 0.105 175.767 175.800 -0.230 0.000 1.104 189 F CA -0.615 57.187 58.000 -0.331 0.000 0.913 189 F CB 2.014 40.827 39.000 -0.312 0.000 1.170 189 F HN 0.221 nan 8.300 nan 0.000 0.450 190 M N 2.863 122.448 119.600 -0.025 0.000 2.501 190 M HA 0.455 4.934 4.480 -0.002 0.000 0.293 190 M C -1.478 174.818 176.300 -0.008 0.000 1.192 190 M CA -0.792 54.431 55.300 -0.128 0.000 0.886 190 M CB 2.937 35.436 32.600 -0.168 0.000 1.710 190 M HN 0.758 nan 8.290 nan 0.000 0.457 191 H N -0.990 118.086 119.070 0.011 0.000 2.865 191 H HA 0.685 5.239 4.556 -0.003 0.000 0.372 191 H C -0.195 175.133 175.328 0.000 0.000 1.173 191 H CA -1.145 54.917 56.048 0.023 0.000 1.147 191 H CB 1.212 30.961 29.762 -0.023 0.000 1.805 191 H HN 0.857 nan 8.280 nan 0.000 0.553 192 C N 0.617 120.010 119.300 0.156 0.000 3.722 192 C HA 0.534 4.993 4.460 -0.002 0.000 0.279 192 C C -0.308 174.741 174.990 0.100 0.000 1.819 192 C CA 0.159 59.229 59.018 0.087 0.000 1.744 192 C CB -1.866 25.896 27.740 0.037 0.000 3.247 192 C HN 1.031 nan 8.230 nan 0.000 0.549 193 N N -0.954 117.816 118.700 0.117 0.000 3.441 193 N HA 0.242 4.981 4.740 -0.002 0.000 0.313 193 N C -0.430 175.104 175.510 0.040 0.000 1.526 193 N CA -0.277 52.814 53.050 0.069 0.000 0.871 193 N CB -0.244 38.280 38.487 0.062 0.000 1.779 193 N HN -0.205 nan 8.380 nan 0.000 0.529 194 D N -0.763 119.647 120.400 0.017 0.000 2.350 194 D HA -0.053 4.586 4.640 -0.002 0.000 0.216 194 D C 0.022 176.321 176.300 -0.002 0.000 0.968 194 D CA 0.654 54.649 54.000 -0.008 0.000 0.894 194 D CB -0.087 40.708 40.800 -0.008 0.000 0.909 194 D HN 0.316 nan 8.370 nan 0.000 0.520 195 R N 0.209 120.724 120.500 0.025 0.000 2.401 195 R HA -0.023 4.316 4.340 -0.002 0.000 0.299 195 R C 1.324 177.668 176.300 0.073 0.000 1.064 195 R CA -0.099 56.028 56.100 0.045 0.000 1.000 195 R CB 0.388 30.716 30.300 0.047 0.000 0.973 195 R HN 0.087 nan 8.270 nan 0.000 0.438 196 H N 3.263 122.341 119.070 0.013 0.000 2.292 196 H HA -0.240 4.316 4.556 -0.001 0.000 0.292 196 H C -0.249 175.207 175.328 0.213 0.000 1.100 196 H CA 2.678 58.760 56.048 0.056 0.000 1.238 196 H CB 0.018 29.837 29.762 0.095 0.000 1.355 196 H HN 0.776 nan 8.280 nan 0.000 0.484 197 H N -4.305 114.880 119.070 0.191 0.000 3.012 197 H HA 0.534 5.088 4.556 -0.003 0.000 0.367 197 H C 0.086 175.535 175.328 0.201 0.000 1.211 197 H CA -0.370 55.782 56.048 0.173 0.000 1.139 197 H CB 1.721 31.617 29.762 0.224 0.000 1.838 197 H HN 0.010 nan 8.280 nan 0.000 0.550 198 S N 0.976 116.832 115.700 0.260 0.000 2.502 198 S HA 0.147 4.616 4.470 -0.002 0.000 0.215 198 S C -0.307 174.490 174.600 0.328 0.000 1.009 198 S CA -0.020 58.345 58.200 0.275 0.000 0.908 198 S CB 0.219 63.652 63.200 0.388 0.000 0.801 198 S HN 0.502 nan 8.310 nan 0.000 0.505 199 L N 0.730 122.136 121.223 0.307 0.000 2.513 199 L HA 0.794 5.133 4.340 -0.002 0.000 0.261 199 L C -1.660 175.206 176.870 -0.005 0.000 0.945 199 L CA -0.384 54.574 54.840 0.196 0.000 0.848 199 L CB 1.509 43.657 42.059 0.148 0.000 1.334 199 L HN -0.018 nan 8.230 nan 0.000 0.407 200 A N 3.362 126.099 122.820 -0.139 0.000 2.556 200 A HA 0.972 5.291 4.320 -0.002 0.000 0.294 200 A C -1.533 175.851 177.584 -0.334 0.000 1.091 200 A CA -0.285 51.378 52.037 -0.623 0.000 0.704 200 A CB 1.350 19.704 19.000 -1.077 0.000 1.300 200 A HN 1.071 nan 8.150 nan 0.000 0.406 201 F N -2.476 117.279 119.950 -0.325 0.000 2.877 201 F HA 0.703 5.229 4.527 -0.002 0.000 0.319 201 F C 0.740 176.468 175.800 -0.119 0.000 1.174 201 F CA -0.446 57.459 58.000 -0.158 0.000 0.903 201 F CB 0.892 39.850 39.000 -0.070 0.000 1.357 201 F HN 1.883 nan 8.300 nan 0.000 0.472 202 G N 0.096 109.042 108.800 0.242 0.000 2.171 202 G HA2 -0.068 3.891 3.960 -0.002 0.000 0.238 202 G HA3 -0.068 3.891 3.960 -0.002 0.000 0.238 202 G C 0.090 175.047 174.900 0.095 0.000 1.039 202 G CA 0.220 45.414 45.100 0.158 0.000 0.759 202 G HN 1.925 nan 8.290 nan 0.000 0.501 203 V N -2.153 117.806 119.914 0.075 0.000 3.577 203 V HA 0.637 4.756 4.120 -0.002 0.000 0.294 203 V C 1.522 177.650 176.094 0.055 0.000 1.317 203 V CA 0.750 63.088 62.300 0.063 0.000 1.169 203 V CB -0.483 31.363 31.823 0.038 0.000 1.011 203 V HN 2.337 nan 8.190 nan 0.000 0.426 204 G N 1.017 109.857 108.800 0.066 0.000 2.660 204 G HA2 -0.110 3.849 3.960 -0.002 0.000 0.247 204 G HA3 -0.110 3.849 3.960 -0.002 0.000 0.247 204 G C -2.467 172.460 174.900 0.044 0.000 1.328 204 G CA -0.483 44.648 45.100 0.052 0.000 0.884 204 G HN 0.560 nan 8.290 nan 0.000 0.531 205 P HA 0.326 nan 4.420 nan 0.000 0.263 205 P C -0.183 177.136 177.300 0.031 0.000 1.175 205 P CA 0.729 63.845 63.100 0.027 0.000 0.761 205 P CB 0.269 31.982 31.700 0.020 0.000 0.794 206 M N 2.157 121.774 119.600 0.028 0.000 2.446 206 M HA 0.138 4.617 4.480 -0.002 0.000 0.294 206 M C 0.538 176.851 176.300 0.021 0.000 1.158 206 M CA -0.570 54.750 55.300 0.033 0.000 0.899 206 M CB 2.629 35.251 32.600 0.036 0.000 1.687 206 M HN 0.286 nan 8.290 nan 0.000 0.455 207 D N 0.693 121.107 120.400 0.024 0.000 2.350 207 D HA 0.118 4.757 4.640 -0.002 0.000 0.213 207 D C -0.124 176.184 176.300 0.014 0.000 1.031 207 D CA 0.589 54.599 54.000 0.016 0.000 0.861 207 D CB 0.491 41.300 40.800 0.015 0.000 0.926 207 D HN 0.364 nan 8.370 nan 0.000 0.520 208 K N -0.288 120.118 120.400 0.010 0.000 2.400 208 K HA 0.455 4.774 4.320 -0.002 0.000 0.246 208 K C 0.771 177.336 176.600 -0.059 0.000 0.995 208 K CA -0.900 55.372 56.287 -0.025 0.000 0.840 208 K CB 2.236 34.718 32.500 -0.030 0.000 1.293 208 K HN -0.295 nan 8.250 nan 0.000 0.445 209 R N 0.270 120.710 120.500 -0.099 0.000 2.152 209 R HA 0.031 4.370 4.340 -0.002 0.000 0.232 209 R C 0.712 176.926 176.300 -0.143 0.000 1.117 209 R CA 1.097 57.137 56.100 -0.100 0.000 0.981 209 R CB -0.027 30.213 30.300 -0.100 0.000 0.870 209 R HN 0.442 nan 8.270 nan 0.000 0.451 210 I N -0.115 120.294 120.570 -0.267 0.000 2.545 210 I HA 0.093 4.262 4.170 -0.002 0.000 0.292 210 I C 0.261 176.270 176.117 -0.180 0.000 1.040 210 I CA -0.460 60.638 61.300 -0.336 0.000 1.068 210 I CB 1.962 39.525 38.000 -0.728 0.000 1.251 210 I HN -0.133 nan 8.210 nan 0.000 0.424 211 N N 4.847 123.560 118.700 0.023 0.000 2.333 211 N HA 0.071 4.810 4.740 -0.002 0.000 0.183 211 N C -0.206 175.626 175.510 0.536 0.000 1.030 211 N CA 0.815 54.018 53.050 0.255 0.000 0.867 211 N CB 0.230 38.873 38.487 0.260 0.000 1.027 211 N HN 0.712 nan 8.380 nan 0.000 0.435 212 H N -1.753 117.561 119.070 0.408 0.000 3.017 212 H HA 0.449 5.004 4.556 -0.002 0.000 0.346 212 H C -1.869 173.724 175.328 0.442 0.000 1.286 212 H CA -1.054 55.340 56.048 0.577 0.000 1.120 212 H CB 0.733 30.805 29.762 0.518 0.000 1.860 212 H HN 0.096 nan 8.280 nan 0.000 0.542 213 L N 2.336 123.846 121.223 0.478 0.000 2.362 213 L HA 0.470 4.809 4.340 -0.002 0.000 0.275 213 L C -0.933 175.854 176.870 -0.138 0.000 0.998 213 L CA -0.687 54.169 54.840 0.027 0.000 0.820 213 L CB 1.830 43.807 42.059 -0.137 0.000 1.270 213 L HN 0.728 nan 8.230 nan 0.000 0.415 214 M N 7.029 126.414 119.600 -0.359 0.000 2.268 214 M HA 0.508 4.987 4.480 -0.002 0.000 0.344 214 M C -1.160 174.837 176.300 -0.505 0.000 1.106 214 M CA -0.684 54.317 55.300 -0.498 0.000 1.010 214 M CB 1.170 33.218 32.600 -0.919 0.000 1.649 214 M HN 0.720 nan 8.290 nan 0.000 0.443 215 I N 1.322 121.633 120.570 -0.433 0.000 2.569 215 I HA 0.644 4.813 4.170 -0.002 0.000 0.296 215 I C -1.020 174.938 176.117 -0.267 0.000 1.028 215 I CA -0.649 60.421 61.300 -0.384 0.000 1.082 215 I CB 2.258 39.976 38.000 -0.470 0.000 1.264 215 I HN 0.755 nan 8.210 nan 0.000 0.429 216 E N 4.140 124.247 120.200 -0.155 0.000 2.210 216 E HA 0.418 4.767 4.350 -0.002 0.000 0.266 216 E C -1.823 174.763 176.600 -0.023 0.000 0.883 216 E CA -0.691 55.661 56.400 -0.080 0.000 0.761 216 E CB 1.663 31.335 29.700 -0.047 0.000 1.156 216 E HN 0.603 nan 8.360 nan 0.000 0.412 217 Y N 1.394 121.784 120.300 0.149 0.000 2.301 217 Y HA 0.068 4.617 4.550 -0.002 0.000 0.325 217 Y C 1.948 177.980 175.900 0.220 0.000 1.203 217 Y CA -0.103 58.040 58.100 0.072 0.000 1.255 217 Y CB 1.552 40.056 38.460 0.073 0.000 1.232 217 Y HN 0.640 nan 8.280 nan 0.000 0.501 218 T N -2.183 112.596 114.554 0.375 0.000 2.904 218 T HA -0.068 4.280 4.350 -0.002 0.000 0.267 218 T C 0.126 175.150 174.700 0.540 0.000 1.059 218 T CA 1.148 63.483 62.100 0.392 0.000 1.137 218 T CB -0.382 68.714 68.868 0.381 0.000 0.879 218 T HN 0.518 nan 8.240 nan 0.000 0.467 219 H N 0.173 119.420 119.070 0.295 0.000 2.466 219 H HA 0.539 5.094 4.556 -0.002 0.000 0.338 219 H C 0.613 175.810 175.328 -0.217 0.000 1.091 219 H CA -1.294 54.805 56.048 0.084 0.000 1.207 219 H CB 1.673 31.434 29.762 -0.001 0.000 1.466 219 H HN -0.013 nan 8.280 nan 0.000 0.493 220 L N 1.746 122.553 121.223 -0.693 0.000 2.079 220 L HA -0.155 4.184 4.340 -0.002 0.000 0.210 220 L C 1.114 177.665 176.870 -0.531 0.000 1.081 220 L CA 1.885 56.112 54.840 -1.023 0.000 0.752 220 L CB -0.317 40.893 42.059 -1.415 0.000 0.896 220 L HN 0.647 nan 8.230 nan 0.000 0.433 221 D N -0.355 119.720 120.400 -0.541 0.000 2.263 221 D HA -0.161 4.478 4.640 -0.002 0.000 0.208 221 D C 1.717 177.750 176.300 -0.445 0.000 0.971 221 D CA 1.098 54.672 54.000 -0.710 0.000 0.867 221 D CB -0.148 39.763 40.800 -1.482 0.000 0.929 221 D HN 0.458 nan 8.370 nan 0.000 0.492 222 D N -0.013 120.196 120.400 -0.318 0.000 2.183 222 D HA -0.083 4.555 4.640 -0.002 0.000 0.203 222 D C 2.144 178.080 176.300 -0.606 0.000 0.969 222 D CA 0.157 53.881 54.000 -0.460 0.000 0.842 222 D CB -0.035 40.249 40.800 -0.860 0.000 0.957 222 D HN 0.162 nan 8.370 nan 0.000 0.484 223 L N 0.928 121.954 121.223 -0.329 0.000 2.056 223 L HA 0.011 4.350 4.340 -0.002 0.000 0.207 223 L C 2.196 179.152 176.870 0.144 0.000 1.078 223 L CA 2.010 56.919 54.840 0.116 0.000 0.749 223 L CB -0.908 41.303 42.059 0.254 0.000 0.901 223 L HN 0.019 nan 8.230 nan 0.000 0.433 224 G N -1.732 107.068 108.800 -0.000 0.000 2.418 224 G HA2 -0.376 3.583 3.960 -0.002 0.000 0.217 224 G HA3 -0.376 3.583 3.960 -0.002 0.000 0.217 224 G C 1.620 176.580 174.900 0.100 0.000 1.158 224 G CA 1.036 46.148 45.100 0.019 0.000 0.771 224 G HN 0.541 nan 8.290 nan 0.000 0.545 225 Y N 1.731 122.023 120.300 -0.014 0.000 2.097 225 Y HA -0.067 4.482 4.550 -0.002 0.000 0.282 225 Y C 3.026 178.949 175.900 0.039 0.000 1.152 225 Y CA 1.827 59.947 58.100 0.034 0.000 1.136 225 Y CB -0.162 38.349 38.460 0.085 0.000 0.975 225 Y HN 0.260 nan 8.280 nan 0.000 0.498 226 A N -0.530 122.503 122.820 0.354 0.000 1.902 226 A HA -0.265 4.054 4.320 -0.002 0.000 0.217 226 A C 2.251 180.011 177.584 0.292 0.000 1.181 226 A CA 1.844 54.097 52.037 0.360 0.000 0.623 226 A CB -1.378 17.912 19.000 0.484 0.000 0.818 226 A HN 0.763 nan 8.150 nan 0.000 0.443 227 H N -0.429 118.717 119.070 0.127 0.000 2.353 227 H HA -0.147 4.408 4.556 -0.002 0.000 0.300 227 H C 1.328 176.536 175.328 -0.199 0.000 1.090 227 H CA 1.825 57.721 56.048 -0.253 0.000 1.327 227 H CB -0.033 29.474 29.762 -0.425 0.000 1.383 227 H HN 0.378 nan 8.280 nan 0.000 0.508 228 D N 0.643 120.936 120.400 -0.177 0.000 2.144 228 D HA -0.107 4.532 4.640 -0.002 0.000 0.199 228 D C 2.595 178.758 176.300 -0.229 0.000 0.984 228 D CA 0.443 54.297 54.000 -0.242 0.000 0.834 228 D CB -0.241 40.450 40.800 -0.180 0.000 0.955 228 D HN 0.354 nan 8.370 nan 0.000 0.465 229 L N 0.032 121.155 121.223 -0.167 0.000 2.027 229 L HA -0.147 4.192 4.340 -0.002 0.000 0.206 229 L C 2.425 179.242 176.870 -0.089 0.000 1.074 229 L CA 0.600 55.368 54.840 -0.119 0.000 0.745 229 L CB -0.158 41.870 42.059 -0.052 0.000 0.898 229 L HN -0.054 nan 8.230 nan 0.000 0.433 230 V N -0.200 119.677 119.914 -0.062 0.000 2.282 230 V HA -0.368 3.751 4.120 -0.002 0.000 0.249 230 V C 2.632 178.665 176.094 -0.103 0.000 1.057 230 V CA 2.073 64.356 62.300 -0.028 0.000 1.032 230 V CB -0.672 31.206 31.823 0.092 0.000 0.645 230 V HN 0.452 nan 8.190 nan 0.000 0.447 231 R N -0.659 119.703 120.500 -0.230 0.000 2.075 231 R HA -0.189 4.149 4.340 -0.002 0.000 0.232 231 R C 2.466 178.679 176.300 -0.145 0.000 1.126 231 R CA 1.787 57.751 56.100 -0.228 0.000 0.963 231 R CB -0.223 29.858 30.300 -0.364 0.000 0.858 231 R HN 0.618 nan 8.270 nan 0.000 0.435 232 Q N 0.225 119.940 119.800 -0.141 0.000 2.124 232 Q HA -0.172 4.167 4.340 -0.002 0.000 0.202 232 Q C 1.370 177.327 176.000 -0.073 0.000 0.977 232 Q CA 1.428 57.169 55.803 -0.104 0.000 0.850 232 Q CB 0.207 28.879 28.738 -0.111 0.000 0.901 232 Q HN 0.448 nan 8.270 nan 0.000 0.429 233 Q N -0.436 119.326 119.800 -0.063 0.000 2.415 233 Q HA 0.022 4.360 4.340 -0.002 0.000 0.206 233 Q C 0.271 176.251 176.000 -0.032 0.000 0.946 233 Q CA 0.750 56.529 55.803 -0.039 0.000 0.951 233 Q CB 0.374 29.097 28.738 -0.024 0.000 1.026 233 Q HN 0.403 nan 8.270 nan 0.000 0.510 234 K N 0.472 120.848 120.400 -0.040 0.000 3.069 234 K HA -0.205 4.114 4.320 -0.002 0.000 0.267 234 K C -0.135 176.456 176.600 -0.015 0.000 1.082 234 K CA 1.237 57.507 56.287 -0.030 0.000 0.782 234 K CB -2.860 29.626 32.500 -0.025 0.000 1.230 234 K HN 0.391 nan 8.250 nan 0.000 0.488 235 I N 1.793 122.358 120.570 -0.008 0.000 2.474 235 I HA 0.153 4.322 4.170 -0.002 0.000 0.287 235 I C 0.325 176.450 176.117 0.013 0.000 1.048 235 I CA -0.808 60.496 61.300 0.008 0.000 1.383 235 I CB 1.073 39.101 38.000 0.048 0.000 1.412 235 I HN 0.261 nan 8.210 nan 0.000 0.531 236 D N 5.733 126.134 120.400 0.001 0.000 2.487 236 D HA 0.068 4.707 4.640 -0.002 0.000 0.243 236 D C -0.360 175.924 176.300 -0.026 0.000 1.154 236 D CA 0.300 54.296 54.000 -0.007 0.000 0.876 236 D CB 0.979 41.784 40.800 0.009 0.000 1.161 236 D HN 0.035 nan 8.370 nan 0.000 0.478 237 V N 3.029 122.963 119.914 0.034 0.000 2.347 237 V HA 0.112 4.231 4.120 -0.002 0.000 0.280 237 V C 1.618 177.757 176.094 0.074 0.000 1.021 237 V CA -0.310 62.056 62.300 0.110 0.000 0.847 237 V CB 1.335 33.257 31.823 0.165 0.000 0.990 237 V HN 0.756 nan 8.190 nan 0.000 0.444 238 T N 3.441 118.017 114.554 0.037 0.000 2.937 238 T HA 0.219 4.568 4.350 -0.002 0.000 0.260 238 T C 0.430 175.173 174.700 0.071 0.000 1.051 238 T CA 0.645 62.767 62.100 0.036 0.000 1.141 238 T CB 0.020 68.877 68.868 -0.019 0.000 0.879 238 T HN 0.306 nan 8.240 nan 0.000 0.459 239 L N 1.931 123.237 121.223 0.138 0.000 2.381 239 L HA 0.460 4.799 4.340 -0.002 0.000 0.274 239 L C -0.154 176.914 176.870 0.330 0.000 0.988 239 L CA -1.059 53.878 54.840 0.162 0.000 0.824 239 L CB 2.367 44.418 42.059 -0.012 0.000 1.263 239 L HN 0.162 nan 8.230 nan 0.000 0.410 240 Q N 2.109 122.070 119.800 0.269 0.000 2.584 240 Q HA 0.338 4.677 4.340 -0.002 0.000 0.218 240 Q C -0.162 176.024 176.000 0.310 0.000 1.079 240 Q CA -0.523 55.433 55.803 0.256 0.000 1.008 240 Q CB 1.031 29.861 28.738 0.154 0.000 1.267 240 Q HN 0.450 nan 8.270 nan 0.000 0.586 241 I N 0.727 121.392 120.570 0.159 0.000 2.845 241 I HA 0.005 4.174 4.170 -0.002 0.000 0.296 241 I C 0.827 176.900 176.117 -0.073 0.000 1.216 241 I CA 0.941 62.286 61.300 0.076 0.000 1.438 241 I CB -0.170 37.774 38.000 -0.093 0.000 1.342 241 I HN 0.747 nan 8.210 nan 0.000 0.577 242 G N 5.711 114.244 108.800 -0.446 0.000 2.428 242 G HA2 0.433 4.392 3.960 -0.002 0.000 0.305 242 G HA3 0.433 4.392 3.960 -0.002 0.000 0.305 242 G C -1.631 172.465 174.900 -1.339 0.000 1.260 242 G CA -0.749 43.744 45.100 -1.011 0.000 0.853 242 G HN 0.449 nan 8.290 nan 0.000 0.480 243 K N 0.740 120.289 120.400 -1.418 0.000 2.535 243 K HA 0.352 4.671 4.320 -0.002 0.000 0.250 243 K C -1.150 175.201 176.600 -0.416 0.000 0.948 243 K CA -0.854 54.945 56.287 -0.813 0.000 0.796 243 K CB 1.696 33.680 32.500 -0.859 0.000 1.216 243 K HN 0.569 nan 8.250 nan 0.000 0.432 244 H N 0.722 119.818 119.070 0.043 0.000 2.707 244 H HA 0.049 4.604 4.556 -0.002 0.000 0.359 244 H C 0.801 176.054 175.328 -0.126 0.000 1.113 244 H CA 0.199 56.293 56.048 0.077 0.000 1.422 244 H CB 1.352 31.189 29.762 0.126 0.000 1.443 244 H HN 0.576 nan 8.280 nan 0.000 0.591 245 S N 1.564 117.229 115.700 -0.059 0.000 2.453 245 S HA -0.149 4.320 4.470 -0.002 0.000 0.231 245 S C 1.823 175.860 174.600 -0.939 0.000 1.005 245 S CA 0.926 58.818 58.200 -0.513 0.000 0.949 245 S CB 0.053 62.852 63.200 -0.667 0.000 0.774 245 S HN 0.683 nan 8.310 nan 0.000 0.510 246 N N 3.021 121.259 118.700 -0.771 0.000 2.132 246 N HA -0.120 4.618 4.740 -0.002 0.000 0.187 246 N C 0.966 175.980 175.510 -0.826 0.000 1.038 246 N CA 1.830 54.461 53.050 -0.699 0.000 0.846 246 N CB -0.968 37.301 38.487 -0.363 0.000 1.012 246 N HN 0.434 nan 8.380 nan 0.000 0.429 247 D N -0.614 119.341 120.400 -0.742 0.000 2.333 247 D HA -0.021 4.618 4.640 -0.002 0.000 0.208 247 D C -0.074 176.079 176.300 -0.244 0.000 0.984 247 D CA 0.157 53.785 54.000 -0.620 0.000 0.873 247 D CB -0.535 40.119 40.800 -0.244 0.000 0.935 247 D HN 0.506 nan 8.370 nan 0.000 0.521 248 E N -1.005 119.079 120.200 -0.193 0.000 2.883 248 E HA -0.230 4.118 4.350 -0.002 0.000 0.271 248 E C -0.309 176.236 176.600 -0.093 0.000 1.049 248 E CA 0.484 56.804 56.400 -0.133 0.000 0.817 248 E CB -1.687 27.942 29.700 -0.119 0.000 1.407 248 E HN 0.550 nan 8.360 nan 0.000 0.434 249 A N 0.750 123.540 122.820 -0.050 0.000 2.354 249 A HA 0.485 4.803 4.320 -0.002 0.000 0.269 249 A C -0.046 177.549 177.584 0.018 0.000 1.109 249 A CA -0.455 51.575 52.037 -0.012 0.000 0.800 249 A CB 0.658 19.682 19.000 0.041 0.000 1.045 249 A HN 0.169 nan 8.150 nan 0.000 0.489 250 L N 3.299 124.589 121.223 0.113 0.000 2.283 250 L HA 0.520 4.859 4.340 -0.002 0.000 0.287 250 L C 0.542 177.519 176.870 0.178 0.000 1.073 250 L CA 0.957 55.883 54.840 0.145 0.000 0.822 250 L CB 0.382 42.643 42.059 0.336 0.000 1.186 250 L HN 0.899 nan 8.230 nan 0.000 0.436 251 T N 1.679 116.311 114.554 0.131 0.000 2.883 251 T HA 0.727 5.076 4.350 -0.002 0.000 0.301 251 T C -0.612 174.303 174.700 0.358 0.000 1.158 251 T CA -0.716 61.497 62.100 0.189 0.000 1.007 251 T CB 1.386 70.300 68.868 0.077 0.000 1.186 251 T HN 0.368 nan 8.240 nan 0.000 0.499 252 F N -0.568 119.453 119.950 0.120 0.000 2.611 252 F HA 0.859 5.385 4.527 -0.002 0.000 0.324 252 F C -1.906 173.934 175.800 0.066 0.000 1.061 252 F CA -1.818 56.301 58.000 0.198 0.000 0.954 252 F CB 1.347 40.463 39.000 0.193 0.000 1.301 252 F HN 0.623 nan 8.300 nan 0.000 0.482 253 Y N 1.585 121.961 120.300 0.128 0.000 2.328 253 Y HA 0.574 5.122 4.550 -0.002 0.000 0.336 253 Y C -0.000 175.949 175.900 0.081 0.000 0.960 253 Y CA -0.830 57.262 58.100 -0.013 0.000 1.134 253 Y CB 1.788 40.219 38.460 -0.048 0.000 1.166 253 Y HN 1.092 nan 8.280 nan 0.000 0.464 254 C N 0.607 119.995 119.300 0.146 0.000 2.994 254 C HA 0.962 5.421 4.460 -0.002 0.000 0.304 254 C C 0.144 175.111 174.990 -0.038 0.000 1.273 254 C CA -1.202 57.886 59.018 0.117 0.000 1.537 254 C CB 0.646 28.574 27.740 0.314 0.000 2.001 254 C HN 1.036 nan 8.230 nan 0.000 0.471 255 A N 2.599 125.298 122.820 -0.201 0.000 2.462 255 A HA 0.563 4.882 4.320 -0.002 0.000 0.243 255 A C 0.291 177.629 177.584 -0.409 0.000 1.076 255 A CA 0.019 51.873 52.037 -0.305 0.000 0.773 255 A CB -0.128 18.716 19.000 -0.260 0.000 1.010 255 A HN 1.203 nan 8.150 nan 0.000 0.493 256 N N 1.233 119.502 118.700 -0.720 0.000 2.563 256 N HA 0.577 5.315 4.740 -0.002 0.000 0.288 256 N C -2.688 172.057 175.510 -1.275 0.000 1.246 256 N CA -2.099 50.006 53.050 -1.574 0.000 0.946 256 N CB 0.178 37.463 38.487 -2.003 0.000 1.213 256 N HN 0.121 nan 8.380 nan 0.000 0.578 257 P HA 0.044 nan 4.420 nan 0.000 0.228 257 P C 0.141 177.150 177.300 -0.484 0.000 1.151 257 P CA 1.003 63.471 63.100 -1.053 0.000 0.770 257 P CB 0.187 31.025 31.700 -1.436 0.000 0.786 258 S N -1.842 113.657 115.700 -0.335 0.000 2.556 258 S HA 0.330 4.799 4.470 -0.002 0.000 0.216 258 S C 1.551 176.239 174.600 0.146 0.000 0.970 258 S CA 0.496 58.768 58.200 0.121 0.000 0.912 258 S CB -0.336 63.172 63.200 0.512 0.000 0.790 258 S HN 0.311 nan 8.310 nan 0.000 0.504 259 G N 1.568 110.363 108.800 -0.008 0.000 2.176 259 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.253 259 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.253 259 G C 0.078 175.197 174.900 0.365 0.000 0.979 259 G CA 0.283 45.477 45.100 0.156 0.000 0.641 259 G HN 0.531 nan 8.290 nan 0.000 0.530 260 W N -0.575 120.847 121.300 0.203 0.000 3.052 260 W HA 0.827 5.486 4.660 -0.003 0.000 0.366 260 W C -0.295 176.378 176.519 0.257 0.000 1.438 260 W CA -1.575 55.941 57.345 0.286 0.000 1.266 260 W CB 0.310 29.927 29.460 0.261 0.000 1.720 260 W HN 0.049 nan 8.180 nan 0.000 0.657 261 L N 0.503 122.084 121.223 0.597 0.000 2.329 261 L HA 0.395 4.733 4.340 -0.002 0.000 0.279 261 L C -1.008 176.207 176.870 0.575 0.000 1.014 261 L CA -0.513 54.566 54.840 0.399 0.000 0.814 261 L CB 1.405 43.737 42.059 0.456 0.000 1.257 261 L HN 0.241 nan 8.230 nan 0.000 0.424 262 W N 1.464 122.780 121.300 0.027 0.000 2.606 262 W HA 0.395 5.056 4.660 0.000 0.000 0.332 262 W C 0.079 176.504 176.519 -0.158 0.000 1.052 262 W CA -0.791 56.562 57.345 0.012 0.000 1.223 262 W CB 1.372 30.851 29.460 0.032 0.000 1.383 262 W HN 0.380 nan 8.180 nan 0.000 0.524 263 E N 4.247 124.374 120.200 -0.123 0.000 2.489 263 E HA 0.306 4.655 4.350 -0.002 0.000 0.232 263 E C -2.403 173.929 176.600 -0.447 0.000 0.990 263 E CA -2.107 53.977 56.400 -0.526 0.000 0.768 263 E CB 1.056 30.233 29.700 -0.871 0.000 1.270 263 E HN -0.085 nan 8.360 nan 0.000 0.423 264 P HA 0.185 nan 4.420 nan 0.000 0.271 264 P C -0.316 176.892 177.300 -0.153 0.000 1.216 264 P CA 0.055 62.983 63.100 -0.286 0.000 0.771 264 P CB 1.349 32.949 31.700 -0.166 0.000 0.864 265 G N 1.078 109.868 108.800 -0.016 0.000 2.727 265 G HA2 0.626 4.585 3.960 -0.002 0.000 0.289 265 G HA3 0.626 4.585 3.960 -0.002 0.000 0.289 265 G C -2.573 172.505 174.900 0.297 0.000 1.418 265 G CA -0.663 44.513 45.100 0.126 0.000 0.818 265 G HN 0.522 nan 8.290 nan 0.000 0.486 266 W N -1.054 120.297 121.300 0.084 0.000 3.479 266 W HA 0.496 5.157 4.660 0.002 0.000 0.304 266 W C 0.500 177.049 176.519 0.050 0.000 1.243 266 W CA 0.252 57.651 57.345 0.090 0.000 1.202 266 W CB 1.368 30.898 29.460 0.117 0.000 1.346 266 W HN 1.919 nan 8.180 nan 0.000 0.539 267 G N 2.690 110.831 108.800 -1.098 0.000 2.198 267 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.257 267 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.257 267 G C -0.047 174.560 174.900 -0.488 0.000 1.042 267 G CA 0.221 44.600 45.100 -1.201 0.000 0.791 267 G HN 0.702 nan 8.290 nan 0.000 0.502 268 S N 0.112 115.638 115.700 -0.290 0.000 2.533 268 S HA 0.399 4.867 4.470 -0.002 0.000 0.282 268 S C 1.033 175.557 174.600 -0.126 0.000 1.304 268 S CA 0.201 58.318 58.200 -0.138 0.000 1.063 268 S CB 0.650 63.817 63.200 -0.055 0.000 0.881 268 S HN 0.912 nan 8.310 nan 0.000 0.493 269 R N 2.718 123.168 120.500 -0.083 0.000 2.528 269 R HA 0.506 4.845 4.340 -0.002 0.000 0.271 269 R C -3.072 173.245 176.300 0.028 0.000 1.056 269 R CA -1.789 54.282 56.100 -0.048 0.000 1.117 269 R CB -0.435 29.838 30.300 -0.043 0.000 1.085 269 R HN 0.212 nan 8.270 nan 0.000 0.530 270 P HA 0.049 nan 4.420 nan 0.000 0.272 270 P C -0.820 176.496 177.300 0.027 0.000 1.230 270 P CA -0.195 62.909 63.100 0.006 0.000 0.788 270 P CB 0.693 32.376 31.700 -0.029 0.000 0.949 271 A N 3.603 126.352 122.820 -0.118 0.000 2.546 271 A HA 0.289 4.608 4.320 -0.002 0.000 0.243 271 A C -1.898 175.557 177.584 -0.215 0.000 1.063 271 A CA -0.680 51.153 52.037 -0.340 0.000 0.757 271 A CB -1.508 16.949 19.000 -0.905 0.000 0.991 271 A HN 0.419 nan 8.150 nan 0.000 0.503 272 P HA 0.201 nan 4.420 nan 0.000 0.267 272 P C 0.885 178.129 177.300 -0.094 0.000 1.200 272 P CA 0.524 63.592 63.100 -0.054 0.000 0.772 272 P CB 0.731 32.437 31.700 0.009 0.000 0.855 273 A N 2.741 125.528 122.820 -0.056 0.000 1.978 273 A HA -0.169 4.150 4.320 -0.002 0.000 0.220 273 A C 0.768 178.342 177.584 -0.016 0.000 1.170 273 A CA 1.495 53.508 52.037 -0.040 0.000 0.636 273 A CB -0.494 18.491 19.000 -0.024 0.000 0.810 273 A HN 0.686 nan 8.150 nan 0.000 0.448 274 Q N -1.142 118.649 119.800 -0.015 0.000 2.394 274 Q HA 0.450 4.788 4.340 -0.002 0.000 0.273 274 Q C -1.016 174.980 176.000 -0.007 0.000 1.089 274 Q CA -1.056 54.744 55.803 -0.005 0.000 0.812 274 Q CB 1.404 30.135 28.738 -0.012 0.000 1.353 274 Q HN 0.296 nan 8.270 nan 0.000 0.438 275 Q N 1.684 121.484 119.800 0.000 0.000 2.300 275 Q HA 0.023 4.362 4.340 -0.002 0.000 0.280 275 Q C -1.087 174.880 176.000 -0.054 0.000 1.033 275 Q CA 1.206 57.005 55.803 -0.007 0.000 0.903 275 Q CB 0.535 29.272 28.738 -0.002 0.000 1.195 275 Q HN 0.441 nan 8.270 nan 0.000 0.386 276 E N 2.298 122.434 120.200 -0.106 0.000 2.369 276 E HA 0.394 4.743 4.350 -0.002 0.000 0.270 276 E C -1.079 175.243 176.600 -0.464 0.000 0.909 276 E CA -0.887 55.344 56.400 -0.283 0.000 0.775 276 E CB 1.506 31.021 29.700 -0.308 0.000 1.270 276 E HN 0.795 nan 8.360 nan 0.000 0.445 277 H N -0.018 118.580 119.070 -0.786 0.000 2.946 277 H HA 0.485 5.039 4.556 -0.003 0.000 0.365 277 H C -1.516 173.106 175.328 -1.176 0.000 1.197 277 H CA -0.691 54.808 56.048 -0.916 0.000 1.131 277 H CB 1.020 30.522 29.762 -0.432 0.000 1.849 277 H HN 0.527 nan 8.280 nan 0.000 0.555 278 Y N -0.210 119.809 120.300 -0.468 0.000 2.609 278 Y HA 0.335 4.883 4.550 -0.004 0.000 0.342 278 Y C 0.714 176.403 175.900 -0.351 0.000 1.058 278 Y CA -1.066 56.715 58.100 -0.531 0.000 1.055 278 Y CB 2.213 40.215 38.460 -0.764 0.000 1.292 278 Y HN 0.396 nan 8.280 nan 0.000 0.476 279 L N 0.655 121.875 121.223 -0.006 0.000 2.701 279 L HA 0.401 4.740 4.340 -0.002 0.000 0.238 279 L C 0.124 177.134 176.870 0.234 0.000 1.106 279 L CA 0.189 55.072 54.840 0.073 0.000 0.898 279 L CB 0.428 42.527 42.059 0.066 0.000 1.188 279 L HN 0.706 nan 8.230 nan 0.000 0.508 280 R N -2.362 118.315 120.500 0.296 0.000 2.741 280 R HA 0.423 4.762 4.340 -0.002 0.000 0.274 280 R C -1.680 174.859 176.300 0.398 0.000 1.029 280 R CA -0.924 55.416 56.100 0.399 0.000 0.880 280 R CB 0.837 31.287 30.300 0.251 0.000 1.264 280 R HN -0.327 nan 8.270 nan 0.000 0.465 281 D N -0.160 120.444 120.400 0.341 0.000 2.387 281 D HA 0.344 4.982 4.640 -0.002 0.000 0.251 281 D C 1.110 177.466 176.300 0.093 0.000 1.141 281 D CA -0.612 53.525 54.000 0.229 0.000 0.987 281 D CB 0.930 41.858 40.800 0.214 0.000 1.116 281 D HN 0.536 nan 8.370 nan 0.000 0.491 282 I N -0.598 119.961 120.570 -0.019 0.000 2.188 282 I HA 0.002 4.171 4.170 -0.002 0.000 0.237 282 I C 0.671 176.855 176.117 0.110 0.000 1.073 282 I CA 0.916 62.221 61.300 0.008 0.000 1.359 282 I CB -0.101 37.877 38.000 -0.037 0.000 1.083 282 I HN 0.343 nan 8.210 nan 0.000 0.412 283 F N -0.965 118.963 119.950 -0.037 0.000 2.711 283 F HA 0.741 5.267 4.527 -0.002 0.000 0.313 283 F C 0.319 176.058 175.800 -0.103 0.000 1.141 283 F CA -0.609 57.363 58.000 -0.047 0.000 0.941 283 F CB 0.249 39.220 39.000 -0.048 0.000 1.349 283 F HN 0.186 nan 8.300 nan 0.000 0.464 284 G N 0.623 109.545 108.800 0.204 0.000 2.574 284 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.282 284 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.282 284 G C -0.137 174.778 174.900 0.025 0.000 1.257 284 G CA 0.677 45.825 45.100 0.080 0.000 0.956 284 G HN 2.005 nan 8.290 nan 0.000 0.560 285 H N 0.578 119.651 119.070 0.005 0.000 2.820 285 H HA -0.119 4.435 4.556 -0.002 0.000 0.295 285 H C 0.464 175.801 175.328 0.015 0.000 1.187 285 H CA 1.221 57.266 56.048 -0.006 0.000 1.144 285 H CB -1.964 27.736 29.762 -0.102 0.000 1.354 285 H HN 0.675 nan 8.280 nan 0.000 0.395 286 D N 0.962 121.452 120.400 0.149 0.000 2.424 286 D HA 0.026 4.665 4.640 -0.002 0.000 0.244 286 D C 0.660 177.012 176.300 0.086 0.000 1.134 286 D CA -0.163 53.898 54.000 0.100 0.000 0.881 286 D CB 0.499 41.351 40.800 0.087 0.000 1.191 286 D HN 0.332 nan 8.370 nan 0.000 0.445 287 N N 1.624 120.357 118.700 0.055 0.000 2.483 287 N HA 0.041 4.779 4.740 -0.002 0.000 0.264 287 N C 0.630 176.174 175.510 0.056 0.000 1.197 287 N CA 0.295 53.370 53.050 0.042 0.000 0.927 287 N CB 1.689 40.189 38.487 0.022 0.000 1.065 287 N HN 0.505 nan 8.380 nan 0.000 0.461 288 E N 1.304 121.543 120.200 0.066 0.000 3.722 288 E HA 0.287 4.636 4.350 -0.002 0.000 0.276 288 E C -0.672 175.975 176.600 0.077 0.000 0.942 288 E CA -0.402 56.040 56.400 0.069 0.000 1.088 288 E CB 0.466 30.214 29.700 0.079 0.000 2.828 288 E HN 0.186 nan 8.360 nan 0.000 0.539 289 V N 3.008 122.977 119.914 0.092 0.000 2.450 289 V HA 0.045 4.163 4.120 -0.002 0.000 0.281 289 V C -0.001 176.208 176.094 0.191 0.000 1.019 289 V CA 0.706 63.085 62.300 0.132 0.000 1.062 289 V CB 0.283 32.194 31.823 0.147 0.000 0.979 289 V HN 0.338 nan 8.190 nan 0.000 0.477 290 E N 2.978 123.273 120.200 0.159 0.000 2.280 290 E HA 0.577 4.926 4.350 -0.002 0.000 0.264 290 E C 1.031 177.718 176.600 0.145 0.000 1.064 290 E CA 0.164 56.650 56.400 0.143 0.000 0.900 290 E CB 1.304 31.047 29.700 0.071 0.000 1.123 290 E HN 0.929 nan 8.360 nan 0.000 0.418 291 G N 0.873 109.727 108.800 0.089 0.000 2.138 291 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.193 291 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.193 291 G C -0.065 174.738 174.900 -0.162 0.000 0.998 291 G CA -0.293 44.776 45.100 -0.051 0.000 0.668 291 G HN 0.502 nan 8.290 nan 0.000 0.516 292 Y N 0.201 120.531 120.300 0.050 0.000 2.636 292 Y HA 0.428 4.977 4.550 -0.002 0.000 0.260 292 Y C 1.976 177.925 175.900 0.082 0.000 1.177 292 Y CA 0.327 58.477 58.100 0.084 0.000 1.209 292 Y CB 0.952 39.476 38.460 0.108 0.000 1.166 292 Y HN 0.946 nan 8.280 nan 0.000 0.531 293 G N 0.536 109.420 108.800 0.139 0.000 2.157 293 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.248 293 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.248 293 G C 0.132 175.058 174.900 0.044 0.000 0.979 293 G CA 0.247 45.400 45.100 0.087 0.000 0.650 293 G HN 0.352 nan 8.290 nan 0.000 0.529 294 L N 0.547 121.784 121.223 0.023 0.000 3.083 294 L HA 0.344 4.683 4.340 -0.002 0.000 0.286 294 L C 0.345 177.161 176.870 -0.090 0.000 1.307 294 L CA -0.472 54.316 54.840 -0.086 0.000 0.897 294 L CB 0.777 42.722 42.059 -0.191 0.000 1.306 294 L HN -0.058 nan 8.230 nan 0.000 0.569 295 D N 0.590 120.958 120.400 -0.052 0.000 2.340 295 D HA 0.090 4.728 4.640 -0.002 0.000 0.220 295 D C 0.724 176.979 176.300 -0.075 0.000 1.039 295 D CA 0.208 54.184 54.000 -0.039 0.000 0.866 295 D CB 0.634 41.432 40.800 -0.005 0.000 0.913 295 D HN 0.272 nan 8.370 nan 0.000 0.523 296 I N 2.007 122.494 120.570 -0.138 0.000 2.754 296 I HA 0.060 4.229 4.170 -0.002 0.000 0.285 296 I C -2.225 173.793 176.117 -0.165 0.000 1.166 296 I CA -1.517 59.667 61.300 -0.192 0.000 1.417 296 I CB 0.644 38.435 38.000 -0.349 0.000 1.382 296 I HN -0.243 nan 8.210 nan 0.000 0.588 297 P HA 0.167 nan 4.420 nan 0.000 0.286 297 P C 0.204 177.489 177.300 -0.026 0.000 1.321 297 P CA -0.014 63.063 63.100 -0.039 0.000 0.790 297 P CB 0.895 32.601 31.700 0.009 0.000 0.897 298 L N 1.282 122.506 121.223 0.000 0.000 2.418 298 L HA 0.032 4.371 4.340 -0.002 0.000 0.218 298 L C 1.601 178.588 176.870 0.196 0.000 1.125 298 L CA 1.078 55.966 54.840 0.080 0.000 0.835 298 L CB -0.374 41.726 42.059 0.068 0.000 0.953 298 L HN 0.325 nan 8.230 nan 0.000 0.454 299 K N 0.000 120.489 120.400 0.148 0.000 2.780 299 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 299 K CA 0.000 56.378 56.287 0.152 0.000 0.838 299 K CB 0.000 32.572 32.500 0.119 0.000 1.064 299 K HN 0.000 nan 8.250 nan 0.000 0.543